PubChemLite - Nsc710104 (C28H24ClN5O)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)C2=CC(=NC(=N2)/N=C\3/C4=CC=CC=C4N(C3=O)CN(C)C)C5=CC=C(C=C5)Cl

InChI

InChI=1S/C28H24ClN5O/c1-18-8-10-19(11-9-18)23-16-24(20-12-14-21(29)15-13-20)31-28(30-23)32-26-22-6-4-5-7-25(22)34(27(26)35)17-33(2)3/h4-16H,17H2,1-3H3/b32-26-

InChIKey

BPHSRFLQQCYMJJ-FSRJSHLRSA-N

Compound name

(3Z)-3-[4-(4-chlorophenyl)-6-(4-methylphenyl)pyrimidin-2-yl]imino-1-[(dimethylamino)methyl]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]+	482.17421	222.5
[M+Na]+	504.15615	231.5
[M-H]-	480.15965	234.7
[M+NH4]+	499.20075	229.8
[M+K]+	520.13009	222.8
[M+H-H2O]+	464.16419	208.4
[M+HCOO]-	526.16513	238.7
[M+CH3COO]-	540.18078	230.7
[M+Na-2H]-	502.14160	221.7
[M]+	481.16638	227.0
[M]-	481.16748	227.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

482.17421

222.5

[M+Na]+

504.15615

231.5

[M-H]-

480.15965

234.7

[M+NH4]+

499.20075

229.8

[M+K]+

520.13009

222.8

[M+H-H2O]+

464.16419

208.4

[M+HCOO]-

526.16513

238.7

[M+CH3COO]-

540.18078

230.7

[M+Na-2H]-

502.14160

221.7

[M]+

481.16638

227.0

[M]-

481.16748

227.0

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

Nsc710104

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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