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

8
References

19203
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

literature stripe

Patent stripe

patents stripe