CID 44319400

Methyl (3s)-3-(aminomethyl)-5-methylhexanoate hydrochloride

Structural Information

Molecular Formula
C9H19NO2
SMILES
CC(C)C[C@@H](CC(=O)OC)CN
InChI
InChI=1S/C9H19NO2/c1-7(2)4-8(6-10)5-9(11)12-3/h7-8H,4-6,10H2,1-3H3/t8-/m0/s1
InChIKey
JDFPGFRTUSUWNI-QMMMGPOBSA-N
Compound name
methyl (3S)-3-(aminomethyl)-5-methylhexanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

12
Patents

173.14159 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 174.148866 143.5
[M+Na]+ 196.130808 148.3
[M-H]- 172.134314 143.0
[M+NH4]+ 191.175413 163.3
[M+K]+ 212.104748 148.6
[M+H-H2O]+ 156.138850 138.1
[M+HCOO]- 218.139791 164.4
[M+CH3COO]- 232.155441 185.3
[M+Na-2H]- 194.116256 144.2
[M]+ 173.14104142 144.2
[M]- 173.14213858 144.2
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