PubChemLite - 476483-84-8 (C23H22N4O3S)

Structural Information

Molecular Formula

SMILES

CC1=C(C=C(C=C1)[N+](=O)[O-])N2C3=C(C(C(=C2N)C#N)C4=C(SC(=C4)C)C)C(=O)CCC3

InChI

InChI=1S/C23H22N4O3S/c1-12-7-8-15(27(29)30)10-19(12)26-18-5-4-6-20(28)22(18)21(17(11-24)23(26)25)16-9-13(2)31-14(16)3/h7-10,21H,4-6,25H2,1-3H3

InChIKey

PCZLDIGQLFHPDS-UHFFFAOYSA-N

Compound name

2-amino-4-(2,5-dimethylthiophen-3-yl)-1-(2-methyl-5-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-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]+	435.14855	215.7
[M+Na]+	457.13049	224.8
[M-H]-	433.13399	222.7
[M+NH4]+	452.17509	224.7
[M+K]+	473.10443	212.2
[M+H-H2O]+	417.13853	204.8
[M+HCOO]-	479.13947	225.9
[M+CH3COO]-	493.15512	235.7
[M+Na-2H]-	455.11594	211.8
[M]+	434.14072	208.7
[M]-	434.14182	208.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

435.14855

215.7

[M+Na]+

457.13049

224.8

[M-H]-

433.13399

222.7

[M+NH4]+

452.17509

224.7

[M+K]+

473.10443

212.2

[M+H-H2O]+

417.13853

204.8

[M+HCOO]-

479.13947

225.9

[M+CH3COO]-

493.15512

235.7

[M+Na-2H]-

455.11594

211.8

[M]+

434.14072

208.7

[M]-

434.14182

208.7

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

476483-84-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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