CID 3797627

3-chloro-5-(trifluoromethyl)phenylacetic acid

Structural Information

Molecular Formula
C9H6ClF3O2
SMILES
C1=C(C=C(C=C1C(F)(F)F)Cl)CC(=O)O
InChI
InChI=1S/C9H6ClF3O2/c10-7-2-5(3-8(14)15)1-6(4-7)9(11,12)13/h1-2,4H,3H2,(H,14,15)
InChIKey
VEEZRFPBIRDYOE-UHFFFAOYSA-N
Compound name
2-[3-chloro-5-(trifluoromethyl)phenyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

238.00084 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.00812 140.9
[M+Na]+ 260.99006 151.2
[M-H]- 236.99356 140.0
[M+NH4]+ 256.03466 159.2
[M+K]+ 276.96400 146.5
[M+H-H2O]+ 220.99810 134.5
[M+HCOO]- 282.99904 154.5
[M+CH3COO]- 297.01469 186.7
[M+Na-2H]- 258.97551 144.8
[M]+ 238.00029 139.3
[M]- 238.00139 139.3
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

patents stripe