CID 2316094

76769-07-8

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-/m1/s1

InChIKey

YKSHSSFDOHACTC-SNVBAGLBSA-N

Compound name

(2R)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoic acid

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 1
References: 166
Patents: 295.0587 Da
Monoisotopic Mass: 4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	296.065976	158.9
[M+Na]+	318.047918	166.5
[M-H]-	294.051424	157.5
[M+NH4]+	313.092523	174.3
[M+K]+	334.021858	162.1
[M+H-H2O]+	278.055960	151.8
[M+HCOO]-	340.056901	170.5
[M+CH3COO]-	354.072551	202.5
[M+Na-2H]-	316.033366	159.0
[M]+	295.05815142	156.4
[M]-	295.05924858	156.4

Literature stripe

literature stripe

Patent stripe

patents stripe