CID 121157

1676-47-7

Structural Information

Molecular Formula
C16H27N2O2
SMILES
CC1C=C(C=C(N(C1=O)CC[N+]2(CCOCC2)C)C)C
InChI
InChI=1S/C16H27N2O2/c1-13-11-14(2)16(19)17(15(3)12-13)5-6-18(4)7-9-20-10-8-18/h11-12,14H,5-10H2,1-4H3/q+1
InChIKey
WMOSQPGVMVGILE-UHFFFAOYSA-N
Compound name
3,5,7-trimethyl-1-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]-3H-azepin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

279.20724 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.214516 162.9
[M+Na]+ 302.196458 167.7
[M-H]- 278.199964 168.2
[M+NH4]+ 297.241063 176.2
[M+K]+ 318.170398 164.4
[M+H-H2O]+ 262.204500 156.8
[M+HCOO]- 324.205441 177.0
[M+CH3COO]- 338.221091 196.3
[M+Na-2H]- 300.181906 167.1
[M]+ 279.20669142 157.7
[M]- 279.20778858 157.7
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.