CID 88560453

2490607-00-4

Structural Information

Molecular Formula
C8H17NO2
SMILES
CC(C)C[C@@H](CC(=O)O)NC
InChI
InChI=1S/C8H17NO2/c1-6(2)4-7(9-3)5-8(10)11/h6-7,9H,4-5H2,1-3H3,(H,10,11)/t7-/m0/s1
InChIKey
IVVTXKJXLQQNQP-ZETCQYMHSA-N
Compound name
(3S)-5-methyl-3-(methylamino)hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

159.12593 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 160.133206 138.8
[M+Na]+ 182.115148 143.5
[M-H]- 158.118654 137.5
[M+NH4]+ 177.159753 158.6
[M+K]+ 198.089088 143.5
[M+H-H2O]+ 142.123190 133.8
[M+HCOO]- 204.124131 159.2
[M+CH3COO]- 218.139781 181.0
[M+Na-2H]- 180.100596 140.6
[M]+ 159.12538142 138.3
[M]- 159.12647858 138.3
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