CID 14079

2-acetylpyrrole

Structural Information

Molecular Formula
C6H7NO
SMILES
CC(=O)C1=CC=CN1
InChI
InChI=1S/C6H7NO/c1-5(8)6-3-2-4-7-6/h2-4,7H,1H3
InChIKey
IGJQUJNPMOYEJY-UHFFFAOYSA-N
Compound name
1-(1H-pyrrol-2-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

32
References

4197
Patents

109.052765 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 110.06004 119.9
[M+Na]+ 132.04198 128.1
[M-H]- 108.04549 121.1
[M+NH4]+ 127.08659 142.4
[M+K]+ 148.01592 126.7
[M+H-H2O]+ 92.050025 114.4
[M+HCOO]- 154.05097 142.8
[M+CH3COO]- 168.06662 164.3
[M+Na-2H]- 130.02743 125.7
[M]+ 109.05222 118.1
[M]- 109.05331 118.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.