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

4246
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

literature stripe

Patent stripe

patents stripe