CID 2478627

568559-39-7

Structural Information

Molecular Formula
C16H18ClNO
SMILES
CC1=C(C=C(C=C1)N2C(=CC(=C2C)C(=O)CCl)C)C
InChI
InChI=1S/C16H18ClNO/c1-10-5-6-14(7-11(10)2)18-12(3)8-15(13(18)4)16(19)9-17/h5-8H,9H2,1-4H3
InChIKey
QILUXTQFJBWBDG-UHFFFAOYSA-N
Compound name
2-chloro-1-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

275.1077 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.11498 163.4
[M+Na]+ 298.09692 178.6
[M+NH4]+ 293.14152 171.9
[M+K]+ 314.07086 172.3
[M-H]- 274.10042 167.1
[M+Na-2H]- 296.08237 170.3
[M]+ 275.10715 167.0
[M]- 275.10825 167.0
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

No patent data available for this compound.