CID 3033871

1-octyl-2-pyrrolidone

Structural Information

Molecular Formula
C12H23NO
SMILES
CCCCCCCCN1CCCC1=O
InChI
InChI=1S/C12H23NO/c1-2-3-4-5-6-7-10-13-11-8-9-12(13)14/h2-11H2,1H3
InChIKey
WPPOGHDFAVQKLN-UHFFFAOYSA-N
Compound name
1-octylpyrrolidin-2-one
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

7
References

17917
Patents

197.17796 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 198.18524 149.9
[M+Na]+ 220.16718 155.0
[M-H]- 196.17068 150.8
[M+NH4]+ 215.21178 169.7
[M+K]+ 236.14112 153.0
[M+H-H2O]+ 180.17522 143.1
[M+HCOO]- 242.17616 170.3
[M+CH3COO]- 256.19181 186.2
[M+Na-2H]- 218.15263 151.4
[M]+ 197.17741 150.3
[M]- 197.17851 150.3
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