CID 2447381

3-{1-[(2-chlorophenyl)methyl]-2,5-dimethyl-1h-pyrrol-3-yl}-3-oxopropanenitrile

Structural Information

Molecular Formula
C16H15ClN2O
SMILES
CC1=CC(=C(N1CC2=CC=CC=C2Cl)C)C(=O)CC#N
InChI
InChI=1S/C16H15ClN2O/c1-11-9-14(16(20)7-8-18)12(2)19(11)10-13-5-3-4-6-15(13)17/h3-6,9H,7,10H2,1-2H3
InChIKey
OASXNLRYSLJZSS-UHFFFAOYSA-N
Compound name
3-[1-[(2-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-3-oxopropanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

286.08728 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.09456 167.1
[M+Na]+ 309.07650 179.2
[M-H]- 285.08000 171.6
[M+NH4]+ 304.12110 182.7
[M+K]+ 325.05044 171.8
[M+H-H2O]+ 269.08454 153.5
[M+HCOO]- 331.08548 181.8
[M+CH3COO]- 345.10113 212.1
[M+Na-2H]- 307.06195 166.8
[M]+ 286.08673 166.0
[M]- 286.08783 166.0
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

No patent data available for this compound.