CID 2751174

3-azepan-1-ylmethylene-pentane-2,4-dione

Structural Information

Molecular Formula
C12H19NO2
SMILES
CC(=O)C(=CN1CCCCCC1)C(=O)C
InChI
InChI=1S/C12H19NO2/c1-10(14)12(11(2)15)9-13-7-5-3-4-6-8-13/h9H,3-8H2,1-2H3
InChIKey
NHDSZWBFKQDRBJ-UHFFFAOYSA-N
Compound name
3-(azepan-1-ylmethylidene)pentane-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

209.14159 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 210.148866 142.4
[M+Na]+ 232.130808 144.0
[M-H]- 208.134314 144.5
[M+NH4]+ 227.175413 158.1
[M+K]+ 248.104748 147.2
[M+H-H2O]+ 192.138850 136.0
[M+HCOO]- 254.139791 158.0
[M+CH3COO]- 268.155441 188.9
[M+Na-2H]- 230.116256 142.8
[M]+ 209.14104142 135.6
[M]- 209.14213858 135.6
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.