PubChemLite - 476483-57-5 (C25H23ClN4O3)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC=C1Cl)N2C3=C(C(C(=C2N)C#N)C4=CC=C(C=C4)[N+](=O)[O-])C(=O)CC(C3)(C)C

InChI

InChI=1S/C25H23ClN4O3/c1-14-18(26)5-4-6-19(14)29-20-11-25(2,3)12-21(31)23(20)22(17(13-27)24(29)28)15-7-9-16(10-8-15)30(32)33/h4-10,22H,11-12,28H2,1-3H3

InChIKey

CGUWKVPQKPWMML-UHFFFAOYSA-N

Compound name

2-amino-1-(3-chloro-2-methylphenyl)-7,7-dimethyl-4-(4-nitrophenyl)-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]+	463.15315	221.2
[M+Na]+	485.13509	231.3
[M-H]-	461.13859	227.2
[M+NH4]+	480.17969	229.3
[M+K]+	501.10903	217.3
[M+H-H2O]+	445.14313	209.5
[M+HCOO]-	507.14407	230.5
[M+CH3COO]-	521.15972	240.8
[M+Na-2H]-	483.12054	220.0
[M]+	462.14532	214.7
[M]-	462.14642	214.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

463.15315

221.2

[M+Na]+

485.13509

231.3

[M-H]-

461.13859

227.2

[M+NH4]+

480.17969

229.3

[M+K]+

501.10903

217.3

[M+H-H2O]+

445.14313

209.5

[M+HCOO]-

507.14407

230.5

[M+CH3COO]-

521.15972

240.8

[M+Na-2H]-

483.12054

220.0

[M]+

462.14532

214.7

[M]-

462.14642

214.7

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

476483-57-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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