CID 47003199

2-(benzylamino)-2-[4-(trifluoromethyl)phenyl]acetic acid

Structural Information

Molecular Formula
C16H14F3NO2
SMILES
C1=CC=C(C=C1)CNC(C2=CC=C(C=C2)C(F)(F)F)C(=O)O
InChI
InChI=1S/C16H14F3NO2/c17-16(18,19)13-8-6-12(7-9-13)14(15(21)22)20-10-11-4-2-1-3-5-11/h1-9,14,20H,10H2,(H,21,22)
InChIKey
HFUIVXFCBXWSBT-UHFFFAOYSA-N
Compound name
2-(benzylamino)-2-[4-(trifluoromethyl)phenyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

309.09766 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.10494 167.4
[M+Na]+ 332.08688 173.0
[M-H]- 308.09038 168.5
[M+NH4]+ 327.13148 180.5
[M+K]+ 348.06082 168.4
[M+H-H2O]+ 292.09492 157.3
[M+HCOO]- 354.09586 184.4
[M+CH3COO]- 368.11151 204.4
[M+Na-2H]- 330.07233 170.1
[M]+ 309.09711 161.9
[M]- 309.09821 161.9
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.