CID 4962902

1-(4-acetylphenyl)pyrrolidin-2-one

Structural Information

Molecular Formula
C12H13NO2
SMILES
CC(=O)C1=CC=C(C=C1)N2CCCC2=O
InChI
InChI=1S/C12H13NO2/c1-9(14)10-4-6-11(7-5-10)13-8-2-3-12(13)15/h4-7H,2-3,8H2,1H3
InChIKey
PKUMIGIYINMLHJ-UHFFFAOYSA-N
Compound name
1-(4-acetylphenyl)pyrrolidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

56
Patents

203.09464 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 204.10192 143.8
[M+Na]+ 226.08386 151.2
[M-H]- 202.08736 149.2
[M+NH4]+ 221.12846 163.1
[M+K]+ 242.05780 148.6
[M+H-H2O]+ 186.09190 136.8
[M+HCOO]- 248.09284 165.3
[M+CH3COO]- 262.10849 184.7
[M+Na-2H]- 224.06931 145.8
[M]+ 203.09409 142.2
[M]- 203.09519 142.2
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