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
4
Annotation Hits

32
References

3175
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 120.9
[M+Na]+ 132.04198 131.9
[M+NH4]+ 127.08659 129.1
[M+K]+ 148.01592 128.5
[M-H]- 108.04549 121.1
[M+Na-2H]- 130.02743 126.5
[M]+ 109.05222 122.2
[M]- 109.05331 122.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

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Patent stripe

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