CID 177800318

Methyl 7-methoxy-3,4,5,6-tetrahydro-2h-azepine-6-carboxylate

Structural Information

Molecular Formula
C9H15NO3
SMILES
COC1=NCCCCC1C(=O)OC
InChI
InChI=1S/C9H15NO3/c1-12-8-7(9(11)13-2)5-3-4-6-10-8/h7H,3-6H2,1-2H3
InChIKey
KQDGJPJXQPSBKD-UHFFFAOYSA-N
Compound name
methyl 7-methoxy-3,4,5,6-tetrahydro-2H-azepine-6-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

185.1052 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 186.112476 133.6
[M+Na]+ 208.094418 138.1
[M-H]- 184.097924 136.7
[M+NH4]+ 203.139023 150.9
[M+K]+ 224.068358 142.8
[M+H-H2O]+ 168.102460 127.5
[M+HCOO]- 230.103401 153.2
[M+CH3COO]- 244.119051 182.4
[M+Na-2H]- 206.079866 138.0
[M]+ 185.10465142 131.3
[M]- 185.10574858 131.3
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

No patent data available for this compound.