CID 53418256

2839139-85-2

Structural Information

Molecular Formula
C9H5ClN2O3
SMILES
C1=CC(=CC(=C1)Cl)C2=NC(=NO2)C(=O)O
InChI
InChI=1S/C9H5ClN2O3/c10-6-3-1-2-5(4-6)8-11-7(9(13)14)12-15-8/h1-4H,(H,13,14)
InChIKey
LBWGRKPCZIWXGR-UHFFFAOYSA-N
Compound name
5-(3-chlorophenyl)-1,2,4-oxadiazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

223.99887 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.006146 142.2
[M+Na]+ 246.988088 152.9
[M-H]- 222.991594 146.4
[M+NH4]+ 242.032693 158.3
[M+K]+ 262.962028 149.9
[M+H-H2O]+ 206.996130 135.2
[M+HCOO]- 268.997071 159.1
[M+CH3COO]- 283.012721 182.0
[M+Na-2H]- 244.973536 147.4
[M]+ 223.99832142 145.7
[M]- 223.99941858 145.7
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

patents stripe