CID 190369

102394-28-5

Structural Information

Molecular Formula
C14H15N5O7S
SMILES
CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=C(C=CC(=C2)O)C(=O)OC
InChI
InChI=1S/C14H15N5O7S/c1-7-15-12(18-14(16-7)26-3)17-13(22)19-27(23,24)10-6-8(20)4-5-9(10)11(21)25-2/h4-6,20H,1-3H3,(H2,15,16,17,18,19,22)
InChIKey
YDQFJWNPRLHOFT-UHFFFAOYSA-N
Compound name
methyl 4-hydroxy-2-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]benzoate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

0
Patents

397.0692 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.076476 186.4
[M+Na]+ 420.058418 193.5
[M-H]- 396.061924 188.8
[M+NH4]+ 415.103023 192.2
[M+K]+ 436.032358 190.7
[M+H-H2O]+ 380.066460 177.0
[M+HCOO]- 442.067401 200.5
[M+CH3COO]- 456.083051 219.4
[M+Na-2H]- 418.043866 190.0
[M]+ 397.06865142 192.0
[M]- 397.06974858 192.0
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.