CID 2736178

237076-69-6

Structural Information

Molecular Formula
C11H9F6NO2
SMILES
C1=C(C=C(C=C1C(F)(F)F)C(F)(F)F)CC(C(=O)O)N
InChI
InChI=1S/C11H9F6NO2/c12-10(13,14)6-1-5(3-8(18)9(19)20)2-7(4-6)11(15,16)17/h1-2,4,8H,3,18H2,(H,19,20)
InChIKey
NMTMNIDBMOGRKI-UHFFFAOYSA-N
Compound name
2-amino-3-[3,5-bis(trifluoromethyl)phenyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

301.05374 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.06102 158.7
[M+Na]+ 324.04296 166.7
[M-H]- 300.04646 153.1
[M+NH4]+ 319.08756 172.5
[M+K]+ 340.01690 162.9
[M+H-H2O]+ 284.05100 148.3
[M+HCOO]- 346.05194 170.4
[M+CH3COO]- 360.06759 202.6
[M+Na-2H]- 322.02841 158.8
[M]+ 301.05319 148.5
[M]- 301.05429 148.5
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