CID 45087893

1-methylazepane-2,4-dione

Structural Information

Molecular Formula
C7H11NO2
SMILES
CN1CCCC(=O)CC1=O
InChI
InChI=1S/C7H11NO2/c1-8-4-2-3-6(9)5-7(8)10/h2-5H2,1H3
InChIKey
ISCOKKIHSCAABI-UHFFFAOYSA-N
Compound name
1-methylazepane-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

141.07898 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 142.08626 121.8
[M+Na]+ 164.06820 127.3
[M-H]- 140.07170 125.0
[M+NH4]+ 159.11280 140.8
[M+K]+ 180.04214 130.9
[M+H-H2O]+ 124.07624 116.3
[M+HCOO]- 186.07718 141.5
[M+CH3COO]- 200.09283 175.8
[M+Na-2H]- 162.05365 126.7
[M]+ 141.07843 116.4
[M]- 141.07953 116.4
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

patents stripe