PubChemLite - 2h-indol-2-one, 3-[[4-amino-5-[(4-chlorophenyl)methyl]-2-pyrimidinyl]amino]-5-chloro-1,3-dihydro-1-(4-morpholinylmethyl)- (C24H24Cl2N6O2)

Structural Information

Molecular Formula

SMILES

C1COCCN1CN2C3=C(C=C(C=C3)Cl)C(C2=O)NC4=NC=C(C(=N4)N)CC5=CC=C(C=C5)Cl

InChI

InChI=1S/C24H24Cl2N6O2/c25-17-3-1-15(2-4-17)11-16-13-28-24(30-22(16)27)29-21-19-12-18(26)5-6-20(19)32(23(21)33)14-31-7-9-34-10-8-31/h1-6,12-13,21H,7-11,14H2,(H3,27,28,29,30)

InChIKey

ZAOOBKLCVFPCLT-UHFFFAOYSA-N

Compound name

3-[[4-amino-5-[(4-chlorophenyl)methyl]pyrimidin-2-yl]amino]-5-chloro-1-(morpholin-4-ylmethyl)-3H-indol-2-one

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	499.14108	220.7
[M+Na]+	521.12302	228.0
[M-H]-	497.12652	227.7
[M+NH4]+	516.16762	223.6
[M+K]+	537.09696	219.9
[M+H-H2O]+	481.13106	207.2
[M+HCOO]-	543.13200	224.3
[M+CH3COO]-	557.14765	226.1
[M+Na-2H]-	519.10847	218.1
[M]+	498.13325	220.7
[M]-	498.13435	220.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

499.14108

220.7

[M+Na]+

521.12302

228.0

[M-H]-

497.12652

227.7

[M+NH4]+

516.16762

223.6

[M+K]+

537.09696

219.9

[M+H-H2O]+

481.13106

207.2

[M+HCOO]-

543.13200

224.3

[M+CH3COO]-

557.14765

226.1

[M+Na-2H]-

519.10847

218.1

[M]+

498.13325

220.7

[M]-

498.13435

220.7

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

2h-indol-2-one, 3-[[4-amino-5-[(4-chlorophenyl)methyl]-2-pyrimidinyl]amino]-5-chloro-1,3-dihydro-1-(4-morpholinylmethyl)-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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