CID 15489

1676-24-0

Structural Information

Molecular Formula
C18H30N2O
SMILES
CC1CC(N(C1)CCN2C(=CC(=CC(C2=O)C)C)C)(C)C
InChI
InChI=1S/C18H30N2O/c1-13-9-15(3)17(21)20(16(4)10-13)8-7-19-12-14(2)11-18(19,5)6/h9-10,14-15H,7-8,11-12H2,1-6H3
InChIKey
CEDKAQMVBJYYBM-UHFFFAOYSA-N
Compound name
3,5,7-trimethyl-1-[2-(2,2,4-trimethylpyrrolidin-1-yl)ethyl]-3H-azepin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

290.2358 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.24308 165.9
[M+Na]+ 313.22502 172.7
[M-H]- 289.22852 171.3
[M+NH4]+ 308.26962 182.5
[M+K]+ 329.19896 172.5
[M+H-H2O]+ 273.23306 158.2
[M+HCOO]- 335.23400 182.6
[M+CH3COO]- 349.24965 208.3
[M+Na-2H]- 311.21047 163.6
[M]+ 290.23525 164.0
[M]- 290.23635 164.0
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