CID 1622599

Einecs 253-551-6

Structural Information

Molecular Formula
C16H16N4O5S
SMILES
CC1=CC(=NC(=N1)NS(=O)(=O)C2=CC=C(C=C2)NC(=O)/C=C\C(=O)O)C
InChI
InChI=1S/C16H16N4O5S/c1-10-9-11(2)18-16(17-10)20-26(24,25)13-5-3-12(4-6-13)19-14(21)7-8-15(22)23/h3-9H,1-2H3,(H,19,21)(H,22,23)(H,17,18,20)/b8-7-
InChIKey
BUGYDSJZQNENIV-FPLPWBNLSA-N
Compound name
(Z)-4-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-4-oxobut-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

376.08414 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.09142 184.8
[M+Na]+ 399.07336 191.2
[M-H]- 375.07686 187.9
[M+NH4]+ 394.11796 192.8
[M+K]+ 415.04730 186.2
[M+H-H2O]+ 359.08140 175.8
[M+HCOO]- 421.08234 199.4
[M+CH3COO]- 435.09799 216.2
[M+Na-2H]- 397.05881 187.3
[M]+ 376.08359 187.1
[M]- 376.08469 187.1
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.