PubChemLite - 476483-90-6 (C24H23ClN4O3S)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(S1)C)C2C(=C(N(C3=C2C(=O)CC(C3)(C)C)C4=C(C=C(C=C4)[N+](=O)[O-])Cl)N)C#N

InChI

InChI=1S/C24H23ClN4O3S/c1-12-7-15(13(2)33-12)21-16(11-26)23(27)28(18-6-5-14(29(31)32)8-17(18)25)19-9-24(3,4)10-20(30)22(19)21/h5-8,21H,9-10,27H2,1-4H3

InChIKey

RQMDCKCURGSECL-UHFFFAOYSA-N

Compound name

2-amino-1-(2-chloro-4-nitrophenyl)-4-(2,5-dimethylthiophen-3-yl)-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]+	483.12523	225.9
[M+Na]+	505.10717	236.6
[M-H]-	481.11067	233.0
[M+NH4]+	500.15177	236.0
[M+K]+	521.08111	223.0
[M+H-H2O]+	465.11521	216.6
[M+HCOO]-	527.11615	231.7
[M+CH3COO]-	541.13180	241.9
[M+Na-2H]-	503.09262	222.0
[M]+	482.11740	222.1
[M]-	482.11850	222.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

483.12523

225.9

[M+Na]+

505.10717

236.6

[M-H]-

481.11067

233.0

[M+NH4]+

500.15177

236.0

[M+K]+

521.08111

223.0

[M+H-H2O]+

465.11521

216.6

[M+HCOO]-

527.11615

231.7

[M+CH3COO]-

541.13180

241.9

[M+Na-2H]-

503.09262

222.0

[M]+

482.11740

222.1

[M]-

482.11850

222.1

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

476483-90-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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