CID 4661380

4-(2-chloropropionyl)phenylacetic acid

Structural Information

Molecular Formula
C11H11ClO3
SMILES
CC(C(=O)C1=CC=C(C=C1)CC(=O)O)Cl
InChI
InChI=1S/C11H11ClO3/c1-7(12)11(15)9-4-2-8(3-5-9)6-10(13)14/h2-5,7H,6H2,1H3,(H,13,14)
InChIKey
SYKQUPRADSJCQY-UHFFFAOYSA-N
Compound name
2-[4-(2-chloropropanoyl)phenyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

67
Patents

226.03967 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.04695 145.0
[M+Na]+ 249.02889 152.6
[M-H]- 225.03239 147.4
[M+NH4]+ 244.07349 163.2
[M+K]+ 265.00283 149.1
[M+H-H2O]+ 209.03693 140.5
[M+HCOO]- 271.03787 161.1
[M+CH3COO]- 285.05352 186.6
[M+Na-2H]- 247.01434 147.0
[M]+ 226.03912 147.3
[M]- 226.04022 147.3
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