CID 136834112

Dtxsid201024790

Structural Information

Molecular Formula
C13H14N6O6S
SMILES
CNC1=NC(=O)NC(=N1)NC(=O)NS(=O)(=O)C2=CC=CC=C2C(=O)OC
InChI
InChI=1S/C13H14N6O6S/c1-14-10-15-11(17-12(21)16-10)18-13(22)19-26(23,24)8-6-4-3-5-7(8)9(20)25-2/h3-6H,1-2H3,(H4,14,15,16,17,18,19,21,22)
InChIKey
ZZEYMBQEGCWGFZ-UHFFFAOYSA-N
Compound name
methyl 2-[[4-(methylamino)-6-oxo-1H-1,3,5-triazin-2-yl]carbamoylsulfamoyl]benzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

382.06955 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.07683 182.2
[M+Na]+ 405.05877 188.6
[M-H]- 381.06227 184.4
[M+NH4]+ 400.10337 188.1
[M+K]+ 421.03271 184.6
[M+H-H2O]+ 365.06681 172.7
[M+HCOO]- 427.06775 197.6
[M+CH3COO]- 441.08340 217.7
[M+Na-2H]- 403.04422 187.4
[M]+ 382.06900 184.3
[M]- 382.07010 184.3
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.