CID 25180855

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

Structural Information

Molecular Formula
C10H7ClN2O3
SMILES
C1=CC(=CC(=C1)C(=O)O)C2=NOC(=N2)CCl
InChI
InChI=1S/C10H7ClN2O3/c11-5-8-12-9(13-16-8)6-2-1-3-7(4-6)10(14)15/h1-4H,5H2,(H,14,15)
InChIKey
AANSZKTWZSNNQT-UHFFFAOYSA-N
Compound name
3-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
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

patents stripe