CID 508377

Schembl10510466

Structural Information

Molecular Formula
C14H15N5O5S
SMILES
CC1=NC(=NC(=N1)NC(=O)NS(=O)(=O)C2=CC=CC=C2C(=O)OC)C
InChI
InChI=1S/C14H15N5O5S/c1-8-15-9(2)17-13(16-8)18-14(21)19-25(22,23)11-7-5-4-6-10(11)12(20)24-3/h4-7H,1-3H3,(H2,15,16,17,18,19,21)
InChIKey
VNNMWVBAQLVHKM-UHFFFAOYSA-N
Compound name
methyl 2-[(4,6-dimethyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

18
Patents

365.07938 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.08666 181.6
[M+Na]+ 388.06860 189.3
[M-H]- 364.07210 185.2
[M+NH4]+ 383.11320 189.6
[M+K]+ 404.04254 185.7
[M+H-H2O]+ 348.07664 172.2
[M+HCOO]- 410.07758 197.0
[M+CH3COO]- 424.09323 215.4
[M+Na-2H]- 386.05405 185.6
[M]+ 365.07883 186.1
[M]- 365.07993 186.1
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.