CID 10560451

Caprylyl pyrrolidone

Structural Information

Molecular Formula
C12H21NO2
SMILES
CCCCCCCC(=O)N1CCCC1=O
InChI
InChI=1S/C12H21NO2/c1-2-3-4-5-6-8-11(14)13-10-7-9-12(13)15/h2-10H2,1H3
InChIKey
CRWPSVYQTNMIPY-UHFFFAOYSA-N
Compound name
1-octanoylpyrrolidin-2-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

456
Patents

211.15723 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.16451 152.2
[M+Na]+ 234.14645 157.5
[M-H]- 210.14995 153.4
[M+NH4]+ 229.19105 171.4
[M+K]+ 250.12039 155.7
[M+H-H2O]+ 194.15449 145.6
[M+HCOO]- 256.15543 172.1
[M+CH3COO]- 270.17108 187.4
[M+Na-2H]- 232.13190 152.5
[M]+ 211.15668 152.7
[M]- 211.15778 152.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe