CID 11482432

1171558-96-5

Structural Information

Molecular Formula
C11H12F3NO3
SMILES
COC(=O)CC(C1=CC=C(C=C1)OC(F)(F)F)N
InChI
InChI=1S/C11H12F3NO3/c1-17-10(16)6-9(15)7-2-4-8(5-3-7)18-11(12,13)14/h2-5,9H,6,15H2,1H3
InChIKey
NEFHCFFUOYZWKJ-UHFFFAOYSA-N
Compound name
methyl 3-amino-3-[4-(trifluoromethoxy)phenyl]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

263.07693 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 264.08421 154.3
[M+Na]+ 286.06615 161.2
[M-H]- 262.06965 153.5
[M+NH4]+ 281.11075 170.3
[M+K]+ 302.04009 159.5
[M+H-H2O]+ 246.07419 145.4
[M+HCOO]- 308.07513 172.7
[M+CH3COO]- 322.09078 196.9
[M+Na-2H]- 284.05160 156.4
[M]+ 263.07638 151.6
[M]- 263.07748 151.6
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