CID 373358

Nsc649573

Structural Information

Molecular Formula
C18H14ClN3O5S
SMILES
CC1=CC(=C(C=C1Cl)S(=O)(=O)O)NC(=O)C(=O)CC2=NC3=CC=CC=C3N=C2
InChI
InChI=1S/C18H14ClN3O5S/c1-10-6-15(17(8-12(10)19)28(25,26)27)22-18(24)16(23)7-11-9-20-13-4-2-3-5-14(13)21-11/h2-6,8-9H,7H2,1H3,(H,22,24)(H,25,26,27)
InChIKey
JPKQGBJWBZFFKS-UHFFFAOYSA-N
Compound name
5-chloro-4-methyl-2-[(2-oxo-3-quinoxalin-2-ylpropanoyl)amino]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

419.03427 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.04155 190.3
[M+Na]+ 442.02349 199.1
[M-H]- 418.02699 194.7
[M+NH4]+ 437.06809 199.0
[M+K]+ 457.99743 193.2
[M+H-H2O]+ 402.03153 182.7
[M+HCOO]- 464.03247 198.5
[M+CH3COO]- 478.04812 221.0
[M+Na-2H]- 440.00894 194.1
[M]+ 419.03372 196.6
[M]- 419.03482 196.6
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.