CID 130135362

2-(4-chloro-3-fluorophenyl)propanoic acid

Structural Information

Molecular Formula
C9H8ClFO2
SMILES
CC(C1=CC(=C(C=C1)Cl)F)C(=O)O
InChI
InChI=1S/C9H8ClFO2/c1-5(9(12)13)6-2-3-7(10)8(11)4-6/h2-5H,1H3,(H,12,13)
InChIKey
BGVITBLLABTRRP-UHFFFAOYSA-N
Compound name
2-(4-chloro-3-fluorophenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

202.01968 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 203.02696 135.8
[M+Na]+ 225.00890 145.3
[M-H]- 201.01240 137.4
[M+NH4]+ 220.05350 155.5
[M+K]+ 240.98284 141.5
[M+H-H2O]+ 185.01694 131.0
[M+HCOO]- 247.01788 152.1
[M+CH3COO]- 261.03353 182.4
[M+Na-2H]- 222.99435 138.9
[M]+ 202.01913 136.5
[M]- 202.02023 136.5
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