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]+ 290.21148 172.3
[M+Na]+ 312.19342 177.0
[M-H]- 288.19692 176.3
[M+NH4]+ 307.23802 188.2
[M+K]+ 328.16736 173.1
[M+H-H2O]+ 272.20146 163.8
[M+HCOO]- 334.20240 192.5
[M+CH3COO]- 348.21805 202.7
[M+Na-2H]- 310.17887 172.2
[M]+ 289.20365 174.1
[M]- 289.20475 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