CID 156536

L-valine, n-[2-chloro-4-(trifluoromethyl)phenyl]-

Structural Information

Molecular Formula
C12H13ClF3NO2
SMILES
CC(C)[C@@H](C(=O)O)NC1=C(C=C(C=C1)C(F)(F)F)Cl
InChI
InChI=1S/C12H13ClF3NO2/c1-6(2)10(11(18)19)17-9-4-3-7(5-8(9)13)12(14,15)16/h3-6,10,17H,1-2H3,(H,18,19)/t10-/m0/s1
InChIKey
YKSHSSFDOHACTC-JTQLQIEISA-N
Compound name
(2S)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

1
References

149
Patents

295.0587 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.06598 158.9
[M+Na]+ 318.04792 166.5
[M-H]- 294.05142 157.5
[M+NH4]+ 313.09252 174.3
[M+K]+ 334.02186 162.1
[M+H-H2O]+ 278.05596 151.8
[M+HCOO]- 340.05690 170.5
[M+CH3COO]- 354.07255 202.5
[M+Na-2H]- 316.03337 159.0
[M]+ 295.05815 156.4
[M]- 295.05925 156.4
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