PubChemLite - 312536-74-6 (C25H22ClN3O3)

Structural Information

Molecular Formula

SMILES

CC1(CC2=C(C(C(=C(N2C3=CC(=CC=C3)Cl)N)C#N)C4=CC5=C(C=C4)OCO5)C(=O)C1)C

InChI

InChI=1S/C25H22ClN3O3/c1-25(2)10-18-23(19(30)11-25)22(14-6-7-20-21(8-14)32-13-31-20)17(12-27)24(28)29(18)16-5-3-4-15(26)9-16/h3-9,22H,10-11,13,28H2,1-2H3

InChIKey

VHNRUJLXTHNGBK-UHFFFAOYSA-N

Compound name

2-amino-4-(1,3-benzodioxol-5-yl)-1-(3-chlorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile

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]+	448.14226	212.5
[M+Na]+	470.12420	226.0
[M-H]-	446.12770	220.7
[M+NH4]+	465.16880	222.5
[M+K]+	486.09814	215.5
[M+H-H2O]+	430.13224	197.1
[M+HCOO]-	492.13318	219.4
[M+CH3COO]-	506.14883	219.9
[M+Na-2H]-	468.10965	210.7
[M]+	447.13443	209.2
[M]-	447.13553	209.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

448.14226

212.5

[M+Na]+

470.12420

226.0

[M-H]-

446.12770

220.7

[M+NH4]+

465.16880

222.5

[M+K]+

486.09814

215.5

[M+H-H2O]+

430.13224

197.1

[M+HCOO]-

492.13318

219.4

[M+CH3COO]-

506.14883

219.9

[M+Na-2H]-

468.10965

210.7

[M]+

447.13443

209.2

[M]-

447.13553

209.2

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

312536-74-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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