CID 87219514

Methyl 5-amino-4-(trifluoromethyl)pentanoate hydrochloride

Structural Information

Molecular Formula
C7H12F3NO2
SMILES
COC(=O)CCC(CN)C(F)(F)F
InChI
InChI=1S/C7H12F3NO2/c1-13-6(12)3-2-5(4-11)7(8,9)10/h5H,2-4,11H2,1H3
InChIKey
KKRBFHDEOGWXNV-UHFFFAOYSA-N
Compound name
methyl 4-(aminomethyl)-5,5,5-trifluoropentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

199.08202 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 200.089296 140.5
[M+Na]+ 222.071238 146.9
[M-H]- 198.074744 136.3
[M+NH4]+ 217.115843 159.1
[M+K]+ 238.045178 146.4
[M+H-H2O]+ 182.079280 133.1
[M+HCOO]- 244.080221 158.3
[M+CH3COO]- 258.095871 186.3
[M+Na-2H]- 220.056686 142.6
[M]+ 199.08147142 136.7
[M]- 199.08256858 136.7
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