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 159.3
[M+Na]+ 284.08126 169.0
[M-H]- 260.08476 165.0
[M+NH4]+ 279.12586 177.7
[M+K]+ 300.05520 163.4
[M+H-H2O]+ 244.08930 152.4
[M+HCOO]- 306.09024 177.5
[M+CH3COO]- 320.10589 196.7
[M+Na-2H]- 282.06671 160.4
[M]+ 261.09149 163.3
[M]- 261.09259 163.3
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