CID 117065389

2-hydroxy-propoxycarbazone

Structural Information

Molecular Formula
C15H18N4O8S
SMILES
CC(COC1=NN(C(=O)N1C)C(=O)NS(=O)(=O)C2=CC=CC=C2C(=O)OC)O
InChI
InChI=1S/C15H18N4O8S/c1-9(20)8-27-14-16-19(15(23)18(14)2)13(22)17-28(24,25)11-7-5-4-6-10(11)12(21)26-3/h4-7,9,20H,8H2,1-3H3,(H,17,22)
InChIKey
DUXDBOLTMWLLPK-UHFFFAOYSA-N
Compound name
methyl 2-[[3-(2-hydroxypropoxy)-4-methyl-5-oxo-1,2,4-triazole-1-carbonyl]sulfamoyl]benzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

414.08453 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.091806 189.3
[M+Na]+ 437.073748 196.3
[M-H]- 413.077254 192.1
[M+NH4]+ 432.118353 196.6
[M+K]+ 453.047688 194.7
[M+H-H2O]+ 397.081790 181.4
[M+HCOO]- 459.082731 202.3
[M+CH3COO]- 473.098381 219.0
[M+Na-2H]- 435.059196 188.7
[M]+ 414.08398142 197.2
[M]- 414.08507858 197.2
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.