CID 131954713

Alanine, n-(((4-fluoro-3-(trifluoromethyl)phenyl)amino)carbonyl)-2-methyl-, methyl ester

Structural Information

Molecular Formula
C13H14F4N2O3
SMILES
CC1=C(C=CC(=C1C(F)(F)F)F)NC(=O)NC(C)C(=O)OC
InChI
InChI=1S/C13H14F4N2O3/c1-6-9(5-4-8(14)10(6)13(15,16)17)19-12(21)18-7(2)11(20)22-3/h4-5,7H,1-3H3,(H2,18,19,21)
InChIKey
KQWIIDJAGWKADL-UHFFFAOYSA-N
Compound name
methyl 2-[[4-fluoro-2-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

322.09406 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.10134 168.0
[M+Na]+ 345.08328 175.2
[M-H]- 321.08678 166.9
[M+NH4]+ 340.12788 182.0
[M+K]+ 361.05722 173.2
[M+H-H2O]+ 305.09132 158.2
[M+HCOO]- 367.09226 185.5
[M+CH3COO]- 381.10791 212.7
[M+Na-2H]- 343.06873 167.5
[M]+ 322.09351 164.3
[M]- 322.09461 164.3
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.