CID 15685368

Butanoic acid, 3-amino-4,4,4-trifluoro-2,2-dimethyl-, methyl ester, hydrochloride (1:1)

Structural Information

Molecular Formula
C7H12F3NO2
SMILES
CC(C)(C(C(F)(F)F)N)C(=O)OC
InChI
InChI=1S/C7H12F3NO2/c1-6(2,5(12)13-3)4(11)7(8,9)10/h4H,11H2,1-3H3
InChIKey
DBLJLORSZKCNLX-UHFFFAOYSA-N
Compound name
methyl 3-amino-4,4,4-trifluoro-2,2-dimethylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

199.08202 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 200.089296 139.1
[M+Na]+ 222.071238 146.0
[M-H]- 198.074744 135.3
[M+NH4]+ 217.115843 157.9
[M+K]+ 238.045178 146.0
[M+H-H2O]+ 182.079280 132.5
[M+HCOO]- 244.080221 155.5
[M+CH3COO]- 258.095871 186.7
[M+Na-2H]- 220.056686 142.2
[M]+ 199.08147142 134.8
[M]- 199.08256858 134.8
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.