CID 2443203

1-(1-benzyl-2,5-dimethyl-1h-pyrrol-3-yl)-2-chloroethan-1-one

Structural Information

Molecular Formula
C15H16ClNO
SMILES
CC1=CC(=C(N1CC2=CC=CC=C2)C)C(=O)CCl
InChI
InChI=1S/C15H16ClNO/c1-11-8-14(15(18)9-16)12(2)17(11)10-13-6-4-3-5-7-13/h3-8H,9-10H2,1-2H3
InChIKey
OXABFSIGNVGMCD-UHFFFAOYSA-N
Compound name
1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-chloroethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

261.09204 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.09932 159.2
[M+Na]+ 284.08126 173.9
[M+NH4]+ 279.12586 167.9
[M+K]+ 300.05520 167.4
[M-H]- 260.08476 162.7
[M+Na-2H]- 282.06671 166.8
[M]+ 261.09149 162.7
[M]- 261.09259 162.7
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