CID 45083859

1-methyl-2-oxoazepane-3-carbaldehyde

Structural Information

Molecular Formula
C8H13NO2
SMILES
CN1CCCCC(C1=O)C=O
InChI
InChI=1S/C8H13NO2/c1-9-5-3-2-4-7(6-10)8(9)11/h6-7H,2-5H2,1H3
InChIKey
HSPAARAHYPTIRW-UHFFFAOYSA-N
Compound name
1-methyl-2-oxoazepane-3-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

155.09464 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 156.10192 126.2
[M+Na]+ 178.08386 131.4
[M-H]- 154.08736 129.3
[M+NH4]+ 173.12846 144.7
[M+K]+ 194.05780 134.7
[M+H-H2O]+ 138.09190 120.6
[M+HCOO]- 200.09284 145.6
[M+CH3COO]- 214.10849 178.7
[M+Na-2H]- 176.06931 130.7
[M]+ 155.09409 121.2
[M]- 155.09519 121.2
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.