CID 136834113

Dtxsid901024791

Structural Information

Molecular Formula
C12H12N6O6S
SMILES
COC(=O)C1=CC=CC=C1S(=O)(=O)NC(=O)NC2=NC(=O)NC(=N2)N
InChI
InChI=1S/C12H12N6O6S/c1-24-8(19)6-4-2-3-5-7(6)25(22,23)18-12(21)17-10-14-9(13)15-11(20)16-10/h2-5H,1H3,(H5,13,14,15,16,17,18,20,21)
InChIKey
DUYAXPVHTPXPBL-UHFFFAOYSA-N
Compound name
methyl 2-[(2-amino-6-oxo-1H-1,3,5-triazin-4-yl)carbamoylsulfamoyl]benzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

368.0539 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.06118 178.3
[M+Na]+ 391.04312 185.2
[M-H]- 367.04662 180.2
[M+NH4]+ 386.08772 184.5
[M+K]+ 407.01706 181.1
[M+H-H2O]+ 351.05116 169.0
[M+HCOO]- 413.05210 193.4
[M+CH3COO]- 427.06775 214.4
[M+Na-2H]- 389.02857 182.9
[M]+ 368.05335 179.1
[M]- 368.05445 179.1
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.