PubChemLite - 441783-65-9 (C24H24N4O3S)

Structural Information

Molecular Formula

SMILES

CCC1=CC=C(S1)C2C(=C(N(C3=C2C(=O)CC(C3)(C)C)C4=CC=C(C=C4)[N+](=O)[O-])N)C#N

InChI

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

InChIKey

IPGSKITYUKUSLA-UHFFFAOYSA-N

Compound name

2-amino-4-(5-ethylthiophen-2-yl)-7,7-dimethyl-1-(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]+	449.16420	218.3
[M+Na]+	471.14614	227.4
[M-H]-	447.14964	225.1
[M+NH4]+	466.19074	228.5
[M+K]+	487.12008	214.3
[M+H-H2O]+	431.15418	207.6
[M+HCOO]-	493.15512	228.3
[M+CH3COO]-	507.17077	236.7
[M+Na-2H]-	469.13159	216.1
[M]+	448.15637	211.8
[M]-	448.15747	211.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

449.16420

218.3

[M+Na]+

471.14614

227.4

[M-H]-

447.14964

225.1

[M+NH4]+

466.19074

228.5

[M+K]+

487.12008

214.3

[M+H-H2O]+

431.15418

207.6

[M+HCOO]-

493.15512

228.3

[M+CH3COO]-

507.17077

236.7

[M+Na-2H]-

469.13159

216.1

[M]+

448.15637

211.8

[M]-

448.15747

211.8

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

441783-65-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe