CID 2120060

2-chloro-1-{2,5-dimethyl-1-[4-(propan-2-yl)phenyl]-1h-pyrrol-3-yl}ethan-1-one

Structural Information

Molecular Formula
C17H20ClNO
SMILES
CC1=CC(=C(N1C2=CC=C(C=C2)C(C)C)C)C(=O)CCl
InChI
InChI=1S/C17H20ClNO/c1-11(2)14-5-7-15(8-6-14)19-12(3)9-16(13(19)4)17(20)10-18/h5-9,11H,10H2,1-4H3
InChIKey
UIEAVSMWTIFBQX-UHFFFAOYSA-N
Compound name
2-chloro-1-[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

289.12335 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.130626 167.4
[M+Na]+ 312.112568 176.8
[M-H]- 288.116074 173.3
[M+NH4]+ 307.157173 185.0
[M+K]+ 328.086508 171.3
[M+H-H2O]+ 272.120610 160.7
[M+HCOO]- 334.121551 184.0
[M+CH3COO]- 348.137201 204.7
[M+Na-2H]- 310.098016 165.6
[M]+ 289.12280142 172.0
[M]- 289.12389858 172.0
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.