CID 698832

1-(4-methyl-1h-pyrrol-3-yl)ethanone

Structural Information

Molecular Formula
C7H9NO
SMILES
CC1=CNC=C1C(=O)C
InChI
InChI=1S/C7H9NO/c1-5-3-8-4-7(5)6(2)9/h3-4,8H,1-2H3
InChIKey
CBTWAEGIWMBHTC-UHFFFAOYSA-N
Compound name
1-(4-methyl-1H-pyrrol-3-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

33
Patents

123.06841 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 124.075686 123.9
[M+Na]+ 146.057628 132.6
[M-H]- 122.061134 125.3
[M+NH4]+ 141.102233 146.2
[M+K]+ 162.031568 130.9
[M+H-H2O]+ 106.065670 118.5
[M+HCOO]- 168.066611 146.4
[M+CH3COO]- 182.082261 168.4
[M+Na-2H]- 144.043076 128.4
[M]+ 123.06786142 122.8
[M]- 123.06895858 122.8
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