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
1
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]+ 415.09181 189.3
[M+Na]+ 437.07375 196.3
[M-H]- 413.07725 192.1
[M+NH4]+ 432.11835 196.6
[M+K]+ 453.04769 194.7
[M+H-H2O]+ 397.08179 181.4
[M+HCOO]- 459.08273 202.3
[M+CH3COO]- 473.09838 219.0
[M+Na-2H]- 435.05920 188.7
[M]+ 414.08398 197.2
[M]- 414.08508 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.