CID 121153

1676-26-2

Structural Information

Molecular Formula
C16H27N2O
SMILES
CC1C=C(C=C(N(C1=O)CC[N+]2(CCCC2)C)C)C
InChI
InChI=1S/C16H27N2O/c1-13-11-14(2)16(19)17(15(3)12-13)7-10-18(4)8-5-6-9-18/h11-12,14H,5-10H2,1-4H3/q+1
InChIKey
NUYLOBSGRITFFY-UHFFFAOYSA-N
Compound name
3,5,7-trimethyl-1-[2-(1-methylpyrrolidin-1-ium-1-yl)ethyl]-3H-azepin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

263.21234 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 264.21962 159.7
[M+Na]+ 286.20156 165.4
[M-H]- 262.20506 164.9
[M+NH4]+ 281.24616 176.7
[M+K]+ 302.17550 159.9
[M+H-H2O]+ 246.20960 154.2
[M+HCOO]- 308.21054 176.5
[M+CH3COO]- 322.22619 194.0
[M+Na-2H]- 284.18701 161.8
[M]+ 263.21179 154.6
[M]- 263.21289 154.6
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.