CID 1536623

2-chloro-1-[2,5-dimethyl-1-(2-phenylethyl)-1h-pyrrol-3-yl]ethanone

Structural Information

Molecular Formula
C16H18ClNO
SMILES
CC1=CC(=C(N1CCC2=CC=CC=C2)C)C(=O)CCl
InChI
InChI=1S/C16H18ClNO/c1-12-10-15(16(19)11-17)13(2)18(12)9-8-14-6-4-3-5-7-14/h3-7,10H,8-9,11H2,1-2H3
InChIKey
BJNGSBJHZVXNCB-UHFFFAOYSA-N
Compound name
2-chloro-1-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

4
Patents

275.1077 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.11498 164.0
[M+Na]+ 298.09692 173.3
[M-H]- 274.10042 169.5
[M+NH4]+ 293.14152 181.9
[M+K]+ 314.07086 167.4
[M+H-H2O]+ 258.10496 156.9
[M+HCOO]- 320.10590 181.9
[M+CH3COO]- 334.12155 199.7
[M+Na-2H]- 296.08237 164.5
[M]+ 275.10715 168.4
[M]- 275.10825 168.4
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

patents stripe