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 132.5
[M+Na]+ 206.07876 137.3
[M-H]- 182.08226 135.6
[M+NH4]+ 201.12336 149.8
[M+K]+ 222.05270 141.4
[M+H-H2O]+ 166.08680 126.5
[M+HCOO]- 228.08774 152.3
[M+CH3COO]- 242.10339 181.5
[M+Na-2H]- 204.06421 136.9
[M]+ 183.08899 129.5
[M]- 183.09009 129.5
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.