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
6
Annotation Hits

18
References

18336
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

literature stripe

Patent stripe

patents stripe