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

9
Patents

199.08202 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 200.08930 139.1
[M+Na]+ 222.07124 146.0
[M-H]- 198.07474 135.3
[M+NH4]+ 217.11584 157.9
[M+K]+ 238.04518 146.0
[M+H-H2O]+ 182.07928 132.5
[M+HCOO]- 244.08022 155.5
[M+CH3COO]- 258.09587 186.7
[M+Na-2H]- 220.05669 142.2
[M]+ 199.08147 134.8
[M]- 199.08257 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.