CID 25788

Brn 0383810

Structural Information

Molecular Formula
C13H13NO
SMILES
CC1=C(C=C(N1)C2=CC=CC=C2)C(=O)C
InChI
InChI=1S/C13H13NO/c1-9-12(10(2)15)8-13(14-9)11-6-4-3-5-7-11/h3-8,14H,1-2H3
InChIKey
FGHHOEXZUJMFDD-UHFFFAOYSA-N
Compound name
1-(2-methyl-5-phenyl-1H-pyrrol-3-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

199.09972 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 200.10700 143.6
[M+Na]+ 222.08894 152.1
[M-H]- 198.09244 148.3
[M+NH4]+ 217.13354 162.8
[M+K]+ 238.06288 148.1
[M+H-H2O]+ 182.09698 136.9
[M+HCOO]- 244.09792 165.8
[M+CH3COO]- 258.11357 183.2
[M+Na-2H]- 220.07439 146.7
[M]+ 199.09917 142.7
[M]- 199.10027 142.7
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