CID 13220327

1-(5-methyl-1h-pyrrol-2-yl)ethanone

Structural Information

Molecular Formula
C7H9NO
SMILES
CC1=CC=C(N1)C(=O)C
InChI
InChI=1S/C7H9NO/c1-5-3-4-7(8-5)6(2)9/h3-4,8H,1-2H3
InChIKey
VODXUZDKSDHLHT-UHFFFAOYSA-N
Compound name
1-(5-methyl-1H-pyrrol-2-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

49
Patents

123.06841 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 124.07569 124.9
[M+Na]+ 146.05763 136.1
[M+NH4]+ 141.10223 133.0
[M+K]+ 162.03157 132.7
[M-H]- 122.06113 125.1
[M+Na-2H]- 144.04308 130.0
[M]+ 123.06786 126.3
[M]- 123.06896 126.3
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