CID 277674

3-(4-chlorophenyl)-3-oxopropanoic acid

Structural Information

Molecular Formula
C9H7ClO3
SMILES
C1=CC(=CC=C1C(=O)CC(=O)O)Cl
InChI
InChI=1S/C9H7ClO3/c10-7-3-1-6(2-4-7)8(11)5-9(12)13/h1-4H,5H2,(H,12,13)
InChIKey
DXPXRKDSHDCJDR-UHFFFAOYSA-N
Compound name
3-(4-chlorophenyl)-3-oxopropanoic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

97
Patents

198.00838 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.015656 136.0
[M+Na]+ 220.997598 144.7
[M-H]- 197.001104 138.7
[M+NH4]+ 216.042203 155.4
[M+K]+ 236.971538 141.3
[M+H-H2O]+ 181.005640 131.8
[M+HCOO]- 243.006581 153.8
[M+CH3COO]- 257.022231 179.7
[M+Na-2H]- 218.983046 140.3
[M]+ 198.00783142 138.2
[M]- 198.00892858 138.2
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