CID 522805

1-(4-(2,5-dimethyl-1h-pyrrol-1-yl)phenyl)ethanone

Structural Information

Molecular Formula
C14H15NO
SMILES
CC1=CC=C(N1C2=CC=C(C=C2)C(=O)C)C
InChI
InChI=1S/C14H15NO/c1-10-4-5-11(2)15(10)14-8-6-13(7-9-14)12(3)16/h4-9H,1-3H3
InChIKey
QYTWQHUEXYLNLA-UHFFFAOYSA-N
Compound name
1-[4-(2,5-dimethylpyrrol-1-yl)phenyl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

58
Patents

213.11537 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.122646 146.9
[M+Na]+ 236.104588 156.4
[M-H]- 212.108094 153.2
[M+NH4]+ 231.149193 166.6
[M+K]+ 252.078528 153.0
[M+H-H2O]+ 196.112630 140.0
[M+HCOO]- 258.113571 170.3
[M+CH3COO]- 272.129221 190.0
[M+Na-2H]- 234.090036 149.3
[M]+ 213.11482142 148.7
[M]- 213.11591858 148.7
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