CID 1203648

1-(4-phenyl-1h-pyrrol-3-yl)ethan-1-one

Structural Information

Molecular Formula
C12H11NO
SMILES
CC(=O)C1=CNC=C1C2=CC=CC=C2
InChI
InChI=1S/C12H11NO/c1-9(14)11-7-13-8-12(11)10-5-3-2-4-6-10/h2-8,13H,1H3
InChIKey
HTTOZWJDRBYWHH-UHFFFAOYSA-N
Compound name
1-(4-phenyl-1H-pyrrol-3-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

185.08406 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 186.09134 139.5
[M+Na]+ 208.07328 147.5
[M-H]- 184.07678 143.9
[M+NH4]+ 203.11788 158.9
[M+K]+ 224.04722 143.6
[M+H-H2O]+ 168.08132 132.6
[M+HCOO]- 230.08226 162.0
[M+CH3COO]- 244.09791 179.1
[M+Na-2H]- 206.05873 143.8
[M]+ 185.08351 137.8
[M]- 185.08461 137.8
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