CID 10954558

1-(1-benzyl-1h-pyrrol-2-yl)ethan-1-one

Structural Information

Molecular Formula
C13H13NO
SMILES
CC(=O)C1=CC=CN1CC2=CC=CC=C2
InChI
InChI=1S/C13H13NO/c1-11(15)13-8-5-9-14(13)10-12-6-3-2-4-7-12/h2-9H,10H2,1H3
InChIKey
ZXKCNDMXROKKRO-UHFFFAOYSA-N
Compound name
1-(1-benzylpyrrol-2-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

199.09972 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 200.10700 143.6
[M+Na]+ 222.08894 151.6
[M-H]- 198.09244 149.2
[M+NH4]+ 217.13354 163.1
[M+K]+ 238.06288 148.4
[M+H-H2O]+ 182.09698 136.2
[M+HCOO]- 244.09792 167.3
[M+CH3COO]- 258.11357 184.7
[M+Na-2H]- 220.07439 147.8
[M]+ 199.09917 144.1
[M]- 199.10027 144.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe