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]+ 138.091336 126.6
[M+Na]+ 160.073278 136.3
[M-H]- 136.076784 129.6
[M+NH4]+ 155.117883 149.4
[M+K]+ 176.047218 135.2
[M+H-H2O]+ 120.081320 121.2
[M+HCOO]- 182.082261 150.4
[M+CH3COO]- 196.097911 175.3
[M+Na-2H]- 158.058726 130.5
[M]+ 137.08351142 128.2
[M]- 137.08460858 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