PubChemLite - 476483-76-8 (C22H20N4O3S)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(S1)C)C2C(=C(N(C3=C2C(=O)CCC3)C4=CC=CC=C4[N+](=O)[O-])N)C#N

InChI

InChI=1S/C22H20N4O3S/c1-12-10-14(13(2)30-12)20-15(11-23)22(24)25(18-8-5-9-19(27)21(18)20)16-6-3-4-7-17(16)26(28)29/h3-4,6-7,10,20H,5,8-9,24H2,1-2H3

InChIKey

ZXSMNBCHTAIUPX-UHFFFAOYSA-N

Compound name

2-amino-4-(2,5-dimethylthiophen-3-yl)-1-(2-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]+	421.13288	211.5
[M+Na]+	443.11482	220.3
[M-H]-	419.11832	218.3
[M+NH4]+	438.15942	220.8
[M+K]+	459.08876	207.8
[M+H-H2O]+	403.12286	200.5
[M+HCOO]-	465.12380	222.0
[M+CH3COO]-	479.13945	232.0
[M+Na-2H]-	441.10027	208.5
[M]+	420.12505	203.9
[M]-	420.12615	203.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

421.13288

211.5

[M+Na]+

443.11482

220.3

[M-H]-

419.11832

218.3

[M+NH4]+

438.15942

220.8

[M+K]+

459.08876

207.8

[M+H-H2O]+

403.12286

200.5

[M+HCOO]-

465.12380

222.0

[M+CH3COO]-

479.13945

232.0

[M+Na-2H]-

441.10027

208.5

[M]+

420.12505

203.9

[M]-

420.12615

203.9

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

476483-76-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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