CID 53447123

2-(3-chlorophenyl)butanoic acid

Structural Information

Molecular Formula
C10H11ClO2
SMILES
CCC(C1=CC(=CC=C1)Cl)C(=O)O
InChI
InChI=1S/C10H11ClO2/c1-2-9(10(12)13)7-4-3-5-8(11)6-7/h3-6,9H,2H2,1H3,(H,12,13)
InChIKey
MLUSBOPUEWAMEK-UHFFFAOYSA-N
Compound name
2-(3-chlorophenyl)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

31
Patents

198.04475 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.052026 139.2
[M+Na]+ 221.033968 147.3
[M-H]- 197.037474 141.6
[M+NH4]+ 216.078573 158.8
[M+K]+ 237.007908 143.6
[M+H-H2O]+ 181.042010 134.9
[M+HCOO]- 243.042951 156.2
[M+CH3COO]- 257.058601 181.5
[M+Na-2H]- 219.019416 142.9
[M]+ 198.04420142 141.0
[M]- 198.04529858 141.0
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