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]+ 385.081246 183.7
[M+Na]+ 407.063188 191.9
[M-H]- 383.066694 186.6
[M+NH4]+ 402.107793 192.4
[M+K]+ 423.037128 189.0
[M+H-H2O]+ 367.071230 175.8
[M+HCOO]- 429.072171 197.9
[M+CH3COO]- 443.087821 213.5
[M+Na-2H]- 405.048636 183.9
[M]+ 384.07342142 190.5
[M]- 384.07451858 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

literature stripe

Patent stripe

patents stripe