CID 11027582

144550-06-1

Structural Information

Molecular Formula
C14H14IN5O6S
SMILES
CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=C(C=CC(=C2)I)C(=O)OC
InChI
InChI=1S/C14H14IN5O6S/c1-7-16-12(19-14(17-7)26-3)18-13(22)20-27(23,24)10-6-8(15)4-5-9(10)11(21)25-2/h4-6H,1-3H3,(H2,16,17,18,19,20,22)
InChIKey
VWGAYSCWLXQJBQ-UHFFFAOYSA-N
Compound name
methyl 4-iodo-2-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]benzoate
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

0
References

10840
Patents

506.97095 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 507.97823 201.8
[M+Na]+ 529.96017 202.2
[M-H]- 505.96367 198.4
[M+NH4]+ 525.00477 204.0
[M+K]+ 545.93411 205.0
[M+H-H2O]+ 489.96821 188.5
[M+HCOO]- 551.96915 212.0
[M+CH3COO]- 565.98480 227.9
[M+Na-2H]- 527.94562 193.0
[M]+ 506.97040 204.7
[M]- 506.97150 204.7
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