CID 522834

2-acetyl-1-pyrroline

Structural Information

Molecular Formula
C6H9NO
SMILES
CC(=O)C1=NCCC1
InChI
InChI=1S/C6H9NO/c1-5(8)6-3-2-4-7-6/h2-4H2,1H3
InChIKey
DQBQWWSFRPLIAX-UHFFFAOYSA-N
Compound name
1-(3,4-dihydro-2H-pyrrol-5-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

148
References

1671
Patents

111.06841 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 112.07569 121.2
[M+Na]+ 134.05763 128.7
[M-H]- 110.06113 123.4
[M+NH4]+ 129.10223 144.2
[M+K]+ 150.03157 128.5
[M+H-H2O]+ 94.065670 115.4
[M+HCOO]- 156.06661 144.1
[M+CH3COO]- 170.08226 167.4
[M+Na-2H]- 132.04308 126.4
[M]+ 111.06786 119.8
[M]- 111.06896 119.8
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