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]+ 290.13063 167.4
[M+Na]+ 312.11257 176.8
[M-H]- 288.11607 173.3
[M+NH4]+ 307.15717 185.0
[M+K]+ 328.08651 171.3
[M+H-H2O]+ 272.12061 160.7
[M+HCOO]- 334.12155 184.0
[M+CH3COO]- 348.13720 204.7
[M+Na-2H]- 310.09802 165.6
[M]+ 289.12280 172.0
[M]- 289.12390 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.