CID 56247

1-(4-hydroxy-2-methyl-5-phenyl-1h-pyrrol-3-yl)ethanone

Structural Information

Molecular Formula
C13H13NO2
SMILES
CC1=C(C(=C(N1)C2=CC=CC=C2)O)C(=O)C
InChI
InChI=1S/C13H13NO2/c1-8-11(9(2)15)13(16)12(14-8)10-6-4-3-5-7-10/h3-7,14,16H,1-2H3
InChIKey
ZYNZWFKEUTXGJB-UHFFFAOYSA-N
Compound name
1-(4-hydroxy-2-methyl-5-phenyl-1H-pyrrol-3-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

215.09464 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 216.10192 147.1
[M+Na]+ 238.08386 155.9
[M-H]- 214.08736 150.7
[M+NH4]+ 233.12846 165.1
[M+K]+ 254.05780 151.6
[M+H-H2O]+ 198.09190 140.7
[M+HCOO]- 260.09284 167.9
[M+CH3COO]- 274.10849 184.0
[M+Na-2H]- 236.06931 149.0
[M]+ 215.09409 146.1
[M]- 215.09519 146.1
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