PubChemLite - 309276-99-1 (C20H17BrN4O3S2)

Structural Information

Molecular Formula

SMILES

C1CC2=C(C(C(=C(N2C3=CC=C(C=C3)S(=O)(=O)N)N)C#N)C4=CC=C(S4)Br)C(=O)C1

InChI

InChI=1S/C20H17BrN4O3S2/c21-17-9-8-16(29-17)18-13(10-22)20(23)25(14-2-1-3-15(26)19(14)18)11-4-6-12(7-5-11)30(24,27)28/h4-9,18H,1-3,23H2,(H2,24,27,28)

InChIKey

YGKRHWRRKYESFF-UHFFFAOYSA-N

Compound name

4-[2-amino-4-(5-bromothiophen-2-yl)-3-cyano-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]benzenesulfonamide

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]+	504.99983	207.2
[M+Na]+	526.98177	220.7
[M-H]-	502.98527	214.6
[M+NH4]+	522.02637	218.0
[M+K]+	542.95571	204.9
[M+H-H2O]+	486.98981	199.9
[M+HCOO]-	548.99075	213.5
[M+CH3COO]-	563.00640	215.3
[M+Na-2H]-	524.96722	206.8
[M]+	503.99200	217.9
[M]-	503.99310	217.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

504.99983

207.2

[M+Na]+

526.98177

220.7

[M-H]-

502.98527

214.6

[M+NH4]+

522.02637

218.0

[M+K]+

542.95571

204.9

[M+H-H2O]+

486.98981

199.9

[M+HCOO]-

548.99075

213.5

[M+CH3COO]-

563.00640

215.3

[M+Na-2H]-

524.96722

206.8

[M]+

503.99200

217.9

[M]-

503.99310

217.9

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

309276-99-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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