CID 139594892

Dtxsid701028359

Structural Information

Molecular Formula
C12H10IN5O6S
SMILES
CC1=NC(=NC(=O)N1)NC(=O)NS(=O)(=O)C2=C(C=CC(=C2)I)C(=O)O
InChI
InChI=1S/C12H10IN5O6S/c1-5-14-10(16-11(21)15-5)17-12(22)18-25(23,24)8-4-6(13)2-3-7(8)9(19)20/h2-4H,1H3,(H,19,20)(H3,14,15,16,17,18,21,22)
InChIKey
FHKWRTCWKWJMLI-UHFFFAOYSA-N
Compound name
4-iodo-2-[(2-methyl-6-oxo-1H-1,3,5-triazin-4-yl)carbamoylsulfamoyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

0
Patents

478.93964 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 479.94692 194.0
[M+Na]+ 501.92886 194.5
[M-H]- 477.93236 188.4
[M+NH4]+ 496.97346 195.8
[M+K]+ 517.90280 195.7
[M+H-H2O]+ 461.93690 181.7
[M+HCOO]- 523.93784 202.1
[M+CH3COO]- 537.95349 218.6
[M+Na-2H]- 499.91431 185.2
[M]+ 478.93909 192.3
[M]- 478.94019 192.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.