PubChemLite - 476483-88-2 (C24H24N4O3S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C24H24N4O3S/c1-13-9-15(14(2)32-13)21-16(12-25)23(26)27(17-7-5-6-8-18(17)28(30)31)19-10-24(3,4)11-20(29)22(19)21/h5-9,21H,10-11,26H2,1-4H3

InChIKey

VZLSKTDVVAOXQL-UHFFFAOYSA-N

Compound name

2-amino-4-(2,5-dimethylthiophen-3-yl)-7,7-dimethyl-1-(2-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]+	449.16420	218.4
[M+Na]+	471.14614	228.1
[M-H]-	447.14964	225.5
[M+NH4]+	466.19074	228.8
[M+K]+	487.12008	215.2
[M+H-H2O]+	431.15418	207.9
[M+HCOO]-	493.15512	228.3
[M+CH3COO]-	507.17077	237.8
[M+Na-2H]-	469.13159	215.6
[M]+	448.15637	212.2
[M]-	448.15747	212.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

449.16420

218.4

[M+Na]+

471.14614

228.1

[M-H]-

447.14964

225.5

[M+NH4]+

466.19074

228.8

[M+K]+

487.12008

215.2

[M+H-H2O]+

431.15418

207.9

[M+HCOO]-

493.15512

228.3

[M+CH3COO]-

507.17077

237.8

[M+Na-2H]-

469.13159

215.6

[M]+

448.15637

212.2

[M]-

448.15747

212.2

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

476483-88-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe