CID 146679207

Dtxsid301024793

Structural Information

Molecular Formula
C13H14N6O6S
SMILES
CCOC1=NC(=NC(=N1)NC(=O)NS(=O)(=O)C2=CC=CC=C2C(=O)O)N
InChI
InChI=1S/C13H14N6O6S/c1-2-25-13-16-10(14)15-11(18-13)17-12(22)19-26(23,24)8-6-4-3-5-7(8)9(20)21/h3-6H,2H2,1H3,(H,20,21)(H4,14,15,16,17,18,19,22)
InChIKey
UEOUZFLAOUYKKI-UHFFFAOYSA-N
Compound name
2-[(4-amino-6-ethoxy-1,3,5-triazin-2-yl)carbamoylsulfamoyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

382.06955 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.07683 181.8
[M+Na]+ 405.05877 187.9
[M-H]- 381.06227 183.5
[M+NH4]+ 400.10337 187.5
[M+K]+ 421.03271 184.3
[M+H-H2O]+ 365.06681 172.3
[M+HCOO]- 427.06775 196.5
[M+CH3COO]- 441.08340 218.6
[M+Na-2H]- 403.04422 186.2
[M]+ 382.06900 183.8
[M]- 382.07010 183.8
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.