CID 11715116

Schembl3804782

Structural Information

Molecular Formula
C14H16N4O7S
SMILES
CCCOC1=NN(C(=O)N1C)C(=O)NS(=O)(=O)C2=CC=CC=C2C(=O)O
InChI
InChI=1S/C14H16N4O7S/c1-3-8-25-13-15-18(14(22)17(13)2)12(21)16-26(23,24)10-7-5-4-6-9(10)11(19)20/h4-7H,3,8H2,1-2H3,(H,16,21)(H,19,20)
InChIKey
MNURVNAKTIJGHR-UHFFFAOYSA-N
Compound name
2-[(4-methyl-5-oxo-3-propoxy-1,2,4-triazole-1-carbonyl)sulfamoyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

16
Patents

384.07397 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.08125 183.7
[M+Na]+ 407.06319 191.9
[M-H]- 383.06669 186.6
[M+NH4]+ 402.10779 192.4
[M+K]+ 423.03713 189.0
[M+H-H2O]+ 367.07123 175.8
[M+HCOO]- 429.07217 197.9
[M+CH3COO]- 443.08782 213.5
[M+Na-2H]- 405.04864 183.9
[M]+ 384.07342 190.5
[M]- 384.07452 190.5
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.