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

literature stripe

Patent stripe

patents stripe