CID 3077964

136410-33-8

Structural Information

Molecular Formula
C18H27NO2
SMILES
CCCCCCCOC1CCC(=O)N1CC2=CC=CC=C2
InChI
InChI=1S/C18H27NO2/c1-2-3-4-5-9-14-21-18-13-12-17(20)19(18)15-16-10-7-6-8-11-16/h6-8,10-11,18H,2-5,9,12-15H2,1H3
InChIKey
KVJKYVNTZDTLAH-UHFFFAOYSA-N
Compound name
1-benzyl-5-heptoxypyrrolidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

289.2042 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.211476 172.3
[M+Na]+ 312.193418 177.0
[M-H]- 288.196924 176.3
[M+NH4]+ 307.238023 188.2
[M+K]+ 328.167358 173.1
[M+H-H2O]+ 272.201460 163.8
[M+HCOO]- 334.202401 192.5
[M+CH3COO]- 348.218051 202.7
[M+Na-2H]- 310.178866 172.2
[M]+ 289.20365142 174.1
[M]- 289.20474858 174.1
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