CID 4223793

339340-76-0

Structural Information

Molecular Formula
C20H18N4O3S2
SMILES
C1CC2=C(C(C(=C(N2C3=CC=C(C=C3)S(=O)(=O)N)N)C#N)C4=CSC=C4)C(=O)C1
InChI
InChI=1S/C20H18N4O3S2/c21-10-15-18(12-8-9-28-11-12)19-16(2-1-3-17(19)25)24(20(15)22)13-4-6-14(7-5-13)29(23,26)27/h4-9,11,18H,1-3,22H2,(H2,23,26,27)
InChIKey
ZEBIGRKNFQGAEE-UHFFFAOYSA-N
Compound name
4-(2-amino-3-cyano-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydroquinolin-1-yl)benzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

426.08203 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.08931 214.0
[M+Na]+ 449.07125 224.5
[M-H]- 425.07475 220.3
[M+NH4]+ 444.11585 223.8
[M+K]+ 465.04519 215.6
[M+H-H2O]+ 409.07929 200.8
[M+HCOO]- 471.08023 219.5
[M+CH3COO]- 485.09588 220.1
[M+Na-2H]- 447.05670 211.7
[M]+ 426.08148 207.7
[M]- 426.08258 207.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.