CID 3033871

2687-94-7

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: 18162
Patents: 197.17796 Da
Monoisotopic Mass: 3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	198.185236	149.9
[M+Na]+	220.167178	155.0
[M-H]-	196.170684	150.8
[M+NH4]+	215.211783	169.7
[M+K]+	236.141118	153.0
[M+H-H2O]+	180.175220	143.1
[M+HCOO]-	242.176161	170.3
[M+CH3COO]-	256.191811	186.2
[M+Na-2H]-	218.152626	151.4
[M]+	197.17741142	150.3
[M]-	197.17850858	150.3

Literature stripe

literature stripe

Patent stripe

patents stripe