CID 14178474

Propan-2-yl (2s)-2-amino-3-methylbutanoate

Structural Information

Molecular Formula
C8H17NO2
SMILES
CC(C)[C@@H](C(=O)OC(C)C)N
InChI
InChI=1S/C8H17NO2/c1-5(2)7(9)8(10)11-6(3)4/h5-7H,9H2,1-4H3/t7-/m0/s1
InChIKey
GJJLNXZGOBJOFF-ZETCQYMHSA-N
Compound name
propan-2-yl (2S)-2-amino-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

216
Patents

159.12593 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 160.133206 138.9
[M+Na]+ 182.115148 143.9
[M-H]- 158.118654 138.6
[M+NH4]+ 177.159753 159.1
[M+K]+ 198.089088 145.0
[M+H-H2O]+ 142.123190 133.8
[M+HCOO]- 204.124131 159.1
[M+CH3COO]- 218.139781 183.3
[M+Na-2H]- 180.100596 138.9
[M]+ 159.12538142 138.6
[M]- 159.12647858 138.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe