CID 25180849

Chembl507087

Structural Information

Molecular Formula
C12H12N2O4
SMILES
CCOC(=O)C1=CC=C(C=C1)C2=NOC(=N2)CO
InChI
InChI=1S/C12H12N2O4/c1-2-17-12(16)9-5-3-8(4-6-9)11-13-10(7-15)18-14-11/h3-6,15H,2,7H2,1H3
InChIKey
DEAPJFRPWHOYPQ-UHFFFAOYSA-N
Compound name
ethyl 4-[5-(hydroxymethyl)-1,2,4-oxadiazol-3-yl]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

248.07971 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.08699 152.9
[M+Na]+ 271.06893 161.5
[M-H]- 247.07243 156.9
[M+NH4]+ 266.11353 167.1
[M+K]+ 287.04287 160.2
[M+H-H2O]+ 231.07697 144.8
[M+HCOO]- 293.07791 173.7
[M+CH3COO]- 307.09356 188.7
[M+Na-2H]- 269.05438 157.1
[M]+ 248.07916 156.9
[M]- 248.08026 156.9
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

No patent data available for this compound.