CID 84075143

Methyl 4-aminocycloheptane-1-carboxylate

Structural Information

Molecular Formula
C9H17NO2
SMILES
COC(=O)C1CCCC(CC1)N
InChI
InChI=1S/C9H17NO2/c1-12-9(11)7-3-2-4-8(10)6-5-7/h7-8H,2-6,10H2,1H3
InChIKey
NBWDADGCWZGJAF-UHFFFAOYSA-N
Compound name
methyl 4-aminocycloheptane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

171.12593 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 172.13321 133.5
[M+Na]+ 194.11515 136.0
[M-H]- 170.11865 137.0
[M+NH4]+ 189.15975 151.8
[M+K]+ 210.08909 140.2
[M+H-H2O]+ 154.12319 128.3
[M+HCOO]- 216.12413 153.0
[M+CH3COO]- 230.13978 182.9
[M+Na-2H]- 192.10060 136.0
[M]+ 171.12538 126.3
[M]- 171.12648 126.3
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