CID 106548

2,2-bis(hydroxymethyl)butyl 6-aminohexanoate

Structural Information

Molecular Formula
C12H25NO4
SMILES
CCC(CO)(CO)COC(=O)CCCCCN
InChI
InChI=1S/C12H25NO4/c1-2-12(8-14,9-15)10-17-11(16)6-4-3-5-7-13/h14-15H,2-10,13H2,1H3
InChIKey
DWVOZKAOIUGQCB-UHFFFAOYSA-N
Compound name
2,2-bis(hydroxymethyl)butyl 6-aminohexanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

247.17836 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.18564 162.0
[M+Na]+ 270.16758 165.3
[M-H]- 246.17108 157.9
[M+NH4]+ 265.21218 177.3
[M+K]+ 286.14152 163.6
[M+H-H2O]+ 230.17562 156.4
[M+HCOO]- 292.17656 179.7
[M+CH3COO]- 306.19221 192.0
[M+Na-2H]- 268.15303 163.6
[M]+ 247.17781 163.6
[M]- 247.17891 163.6
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.