CID 88712

4-(2-chloroethyl)benzoic acid

Structural Information

Molecular Formula
C9H9ClO2
SMILES
C1=CC(=CC=C1CCCl)C(=O)O
InChI
InChI=1S/C9H9ClO2/c10-6-5-7-1-3-8(4-2-7)9(11)12/h1-4H,5-6H2,(H,11,12)
InChIKey
OOAPBGPLZAFZSO-UHFFFAOYSA-N
Compound name
4-(2-chloroethyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

564
Patents

184.02911 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.036386 134.8
[M+Na]+ 207.018328 143.5
[M-H]- 183.021834 137.2
[M+NH4]+ 202.062933 155.0
[M+K]+ 222.992268 139.6
[M+H-H2O]+ 167.026370 130.5
[M+HCOO]- 229.027311 153.0
[M+CH3COO]- 243.042961 177.6
[M+Na-2H]- 205.003776 140.2
[M]+ 184.02856142 136.8
[M]- 184.02965858 136.8
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