CID 132351196

Methyl 6-formyl-2,3,4,5-tetrahydro-1h-azepine-1-carboxylate

Structural Information

Molecular Formula
C9H13NO3
SMILES
COC(=O)N1CCCCC(=C1)C=O
InChI
InChI=1S/C9H13NO3/c1-13-9(12)10-5-3-2-4-8(6-10)7-11/h6-7H,2-5H2,1H3
InChIKey
WKLPHAYPYPIKGR-UHFFFAOYSA-N
Compound name
methyl 6-formyl-2,3,4,5-tetrahydroazepine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

183.08954 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 184.09682 136.0
[M+Na]+ 206.07876 144.5
[M+NH4]+ 201.12336 142.1
[M+K]+ 222.05270 141.6
[M-H]- 182.08226 135.7
[M+Na-2H]- 204.06421 140.3
[M]+ 183.08899 136.8
[M]- 183.09009 136.8
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.