CID 15163

2,4-dimethyl-3-acetylpyrrole

Structural Information

Molecular Formula
C8H11NO
SMILES
CC1=CNC(=C1C(=O)C)C
InChI
InChI=1S/C8H11NO/c1-5-4-9-6(2)8(5)7(3)10/h4,9H,1-3H3
InChIKey
VGZCKCJMYREIKA-UHFFFAOYSA-N
Compound name
1-(2,4-dimethyl-1H-pyrrol-3-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

6
References

423
Patents

137.08406 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 138.09134 127.7
[M+Na]+ 160.07328 137.0
[M-H]- 136.07678 129.3
[M+NH4]+ 155.11788 149.8
[M+K]+ 176.04722 135.0
[M+H-H2O]+ 120.08132 122.5
[M+HCOO]- 182.08226 149.9
[M+CH3COO]- 196.09791 172.6
[M+Na-2H]- 158.05873 131.0
[M]+ 137.08351 127.4
[M]- 137.08461 127.4
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