CID 145998

2-(4-chlorophenyl)-2-oxoacetic acid

Structural Information

Molecular Formula
C8H5ClO3
SMILES
C1=CC(=CC=C1C(=O)C(=O)O)Cl
InChI
InChI=1S/C8H5ClO3/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4H,(H,11,12)
InChIKey
RSAXVDMWQCQTDT-UHFFFAOYSA-N
Compound name
2-(4-chlorophenyl)-2-oxoacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

232
Patents

183.99272 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.00000 131.2
[M+Na]+ 206.98194 140.4
[M-H]- 182.98544 134.1
[M+NH4]+ 202.02654 151.2
[M+K]+ 222.95588 137.2
[M+H-H2O]+ 166.98998 127.2
[M+HCOO]- 228.99092 149.3
[M+CH3COO]- 243.00657 176.7
[M+Na-2H]- 204.96739 136.1
[M]+ 183.99217 133.1
[M]- 183.99327 133.1
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