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

10827
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.