CID 11496886

Iodosulfuron

Structural Information

Molecular Formula
C13H12IN5O6S
SMILES
CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=C(C=CC(=C2)I)C(=O)O
InChI
InChI=1S/C13H12IN5O6S/c1-6-15-11(18-13(16-6)25-2)17-12(22)19-26(23,24)9-5-7(14)3-4-8(9)10(20)21/h3-5H,1-2H3,(H,20,21)(H2,15,16,17,18,19,22)
InChIKey
MBFHUWCOCCICOK-UHFFFAOYSA-N
Compound name
4-iodo-2-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

18
References

19164
Patents

492.9553 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 493.96258 198.1
[M+Na]+ 515.94452 198.4
[M-H]- 491.94802 193.5
[M+NH4]+ 510.98912 200.1
[M+K]+ 531.91846 200.7
[M+H-H2O]+ 475.95256 185.2
[M+HCOO]- 537.95350 207.1
[M+CH3COO]- 551.96915 223.8
[M+Na-2H]- 513.92997 189.3
[M]+ 492.95475 199.1
[M]- 492.95585 199.1
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.