CID 136234040

6-methyl sulfasalazine

Structural Information

Molecular Formula
C19H16N4O5S
SMILES
CC1=NC(=CC=C1)NS(=O)(=O)C2=CC=C(C=C2)N=NC3=CC(=C(C=C3)O)C(=O)O
InChI
InChI=1S/C19H16N4O5S/c1-12-3-2-4-18(20-12)23-29(27,28)15-8-5-13(6-9-15)21-22-14-7-10-17(24)16(11-14)19(25)26/h2-11,24H,1H3,(H,20,23)(H,25,26)
InChIKey
BOUXQAITXDAJSF-UHFFFAOYSA-N
Compound name
2-hydroxy-5-[[4-[(6-methylpyridin-2-yl)sulfamoyl]phenyl]diazenyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

412.08414 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.09142 193.2
[M+Na]+ 435.07336 199.8
[M-H]- 411.07686 202.0
[M+NH4]+ 430.11796 201.0
[M+K]+ 451.04730 195.0
[M+H-H2O]+ 395.08140 182.8
[M+HCOO]- 457.08234 212.5
[M+CH3COO]- 471.09799 228.0
[M+Na-2H]- 433.05881 198.4
[M]+ 412.08359 196.2
[M]- 412.08469 196.2
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

patents stripe