CID 43088447

1803600-21-6

Structural Information

Molecular Formula
C11H12F3NO2
SMILES
C1=CC(=CC=C1CNCCC(=O)O)C(F)(F)F
InChI
InChI=1S/C11H12F3NO2/c12-11(13,14)9-3-1-8(2-4-9)7-15-6-5-10(16)17/h1-4,15H,5-7H2,(H,16,17)
InChIKey
ITSMJMONHBRYKU-UHFFFAOYSA-N
Compound name
3-[[4-(trifluoromethyl)phenyl]methylamino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

247.08202 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.08930 150.9
[M+Na]+ 270.07124 157.6
[M-H]- 246.07474 149.1
[M+NH4]+ 265.11584 167.1
[M+K]+ 286.04518 154.3
[M+H-H2O]+ 230.07928 142.4
[M+HCOO]- 292.08022 169.1
[M+CH3COO]- 306.09587 192.7
[M+Na-2H]- 268.05669 154.8
[M]+ 247.08147 146.6
[M]- 247.08257 146.6
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