CID 165943400

Methyl 3-(azepan-3-yl)propanoate hydrochloride

Structural Information

Molecular Formula
C10H19NO2
SMILES
COC(=O)CCC1CCCCNC1
InChI
InChI=1S/C10H19NO2/c1-13-10(12)6-5-9-4-2-3-7-11-8-9/h9,11H,2-8H2,1H3
InChIKey
VLLNVZLHARKYMP-UHFFFAOYSA-N
Compound name
methyl 3-(azepan-3-yl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

185.14159 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 186.14887 138.4
[M+Na]+ 208.13081 140.1
[M-H]- 184.13431 139.1
[M+NH4]+ 203.17541 154.5
[M+K]+ 224.10475 143.1
[M+H-H2O]+ 168.13885 132.0
[M+HCOO]- 230.13979 154.6
[M+CH3COO]- 244.15544 180.7
[M+Na-2H]- 206.11626 141.3
[M]+ 185.14104 131.5
[M]- 185.14214 131.5
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.