CID 3073114

Disalazine

Structural Information

Molecular Formula
C21H19N5O6S
SMILES
CC1=CC(=NC(=N1)NS(=O)(=O)C2=CC=C(C=C2)N=NC3=CC(=C(C=C3)OC(=O)C)C(=O)O)C
InChI
InChI=1S/C21H19N5O6S/c1-12-10-13(2)23-21(22-12)26-33(30,31)17-7-4-15(5-8-17)24-25-16-6-9-19(32-14(3)27)18(11-16)20(28)29/h4-11H,1-3H3,(H,28,29)(H,22,23,26)
InChIKey
ASLYKDBHQZVPHW-UHFFFAOYSA-N
Compound name
2-acetyloxy-5-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]diazenyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

469.1056 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 470.11288 208.4
[M+Na]+ 492.09482 214.8
[M-H]- 468.09832 217.4
[M+NH4]+ 487.13942 213.2
[M+K]+ 508.06876 211.2
[M+H-H2O]+ 452.10286 197.0
[M+HCOO]- 514.10380 226.5
[M+CH3COO]- 528.11945 241.9
[M+Na-2H]- 490.08027 212.0
[M]+ 469.10505 214.6
[M]- 469.10615 214.6
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

patents stripe