CID 63155113

3-(4-chloro-3-fluorophenyl)-4,4,4-trifluorobutanoic acid

Structural Information

Molecular Formula
C10H7ClF4O2
SMILES
C1=CC(=C(C=C1C(CC(=O)O)C(F)(F)F)F)Cl
InChI
InChI=1S/C10H7ClF4O2/c11-7-2-1-5(3-8(7)12)6(4-9(16)17)10(13,14)15/h1-3,6H,4H2,(H,16,17)
InChIKey
JWIFPZYSOWWZPT-UHFFFAOYSA-N
Compound name
3-(4-chloro-3-fluorophenyl)-4,4,4-trifluorobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

270.00708 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.01436 147.4
[M+Na]+ 292.99630 157.1
[M-H]- 268.99980 144.9
[M+NH4]+ 288.04090 164.2
[M+K]+ 308.97024 152.1
[M+H-H2O]+ 253.00434 139.9
[M+HCOO]- 315.00528 158.6
[M+CH3COO]- 329.02093 193.4
[M+Na-2H]- 290.98175 149.0
[M]+ 270.00653 144.3
[M]- 270.00763 144.3
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

No patent data available for this compound.