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]+ 186.11248 133.6
[M+Na]+ 208.09442 138.1
[M-H]- 184.09792 136.7
[M+NH4]+ 203.13902 150.9
[M+K]+ 224.06836 142.8
[M+H-H2O]+ 168.10246 127.5
[M+HCOO]- 230.10340 153.2
[M+CH3COO]- 244.11905 182.4
[M+Na-2H]- 206.07987 138.0
[M]+ 185.10465 131.3
[M]- 185.10575 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.