CID 57737807

1-(1,4-dimethyl-1h-pyrrol-3-yl)ethan-1-one

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

137.08406 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 138.09134 126.6
[M+Na]+ 160.07328 136.3
[M-H]- 136.07678 129.6
[M+NH4]+ 155.11788 149.4
[M+K]+ 176.04722 135.2
[M+H-H2O]+ 120.08132 121.2
[M+HCOO]- 182.08226 150.4
[M+CH3COO]- 196.09791 175.3
[M+Na-2H]- 158.05873 130.5
[M]+ 137.08351 128.2
[M]- 137.08461 128.2
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

patents stripe