CID 177355

Propoxycarbazone

Structural Information

Molecular Formula
C15H18N4O7S
SMILES
CCCOC1=NN(C(=O)N1C)C(=O)NS(=O)(=O)C2=CC=CC=C2C(=O)OC
InChI
InChI=1S/C15H18N4O7S/c1-4-9-26-14-16-19(15(22)18(14)2)13(21)17-27(23,24)11-8-6-5-7-10(11)12(20)25-3/h5-8H,4,9H2,1-3H3,(H,17,21)
InChIKey
JTHMVYBOQLDDIY-UHFFFAOYSA-N
Compound name
methyl 2-[(4-methyl-5-oxo-3-propoxy-1,2,4-triazole-1-carbonyl)sulfamoyl]benzoate
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

7
References

19650
Patents

398.08963 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.09691 187.9
[M+Na]+ 421.07885 196.4
[M-H]- 397.08235 192.1
[M+NH4]+ 416.12345 197.0
[M+K]+ 437.05279 194.0
[M+H-H2O]+ 381.08689 179.7
[M+HCOO]- 443.08783 203.4
[M+CH3COO]- 457.10348 217.8
[M+Na-2H]- 419.06430 188.1
[M]+ 398.08908 196.9
[M]- 398.09018 196.9
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.