CID 25180851

4-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]benzoic acid

Structural Information

Molecular Formula
C10H7ClN2O3
SMILES
C1=CC(=CC=C1C2=NOC(=N2)CCl)C(=O)O
InChI
InChI=1S/C10H7ClN2O3/c11-5-8-12-9(13-16-8)6-1-3-7(4-2-6)10(14)15/h1-4H,5H2,(H,14,15)
InChIKey
PXANEHZMXYKAPE-UHFFFAOYSA-N
Compound name
4-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

238.01453 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.02181 146.9
[M+Na]+ 261.00375 157.1
[M-H]- 237.00725 150.9
[M+NH4]+ 256.04835 162.4
[M+K]+ 276.97769 153.9
[M+H-H2O]+ 221.01179 139.7
[M+HCOO]- 283.01273 163.4
[M+CH3COO]- 297.02838 185.0
[M+Na-2H]- 258.98920 151.6
[M]+ 238.01398 150.8
[M]- 238.01508 150.8
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.