CID 2757828

4-(3-chlorophenyl)-4-oxobutanoic acid

Structural Information

Molecular Formula
C10H9ClO3
SMILES
C1=CC(=CC(=C1)Cl)C(=O)CCC(=O)O
InChI
InChI=1S/C10H9ClO3/c11-8-3-1-2-7(6-8)9(12)4-5-10(13)14/h1-3,6H,4-5H2,(H,13,14)
InChIKey
QRPFBMZLGJGHGD-UHFFFAOYSA-N
Compound name
4-(3-chlorophenyl)-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

64
Patents

212.02402 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.03130 140.8
[M+Na]+ 235.01324 149.1
[M-H]- 211.01674 143.2
[M+NH4]+ 230.05784 159.6
[M+K]+ 250.98718 145.3
[M+H-H2O]+ 195.02128 136.3
[M+HCOO]- 257.02222 158.2
[M+CH3COO]- 271.03787 182.7
[M+Na-2H]- 232.99869 144.5
[M]+ 212.02347 143.3
[M]- 212.02457 143.3
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