CID 4962117

2-chloro-1-{2,5-dimethyl-1-[2-(thiophen-2-yl)ethyl]-1h-pyrrol-3-yl}ethan-1-one

Structural Information

Molecular Formula
C14H16ClNOS
SMILES
CC1=CC(=C(N1CCC2=CC=CS2)C)C(=O)CCl
InChI
InChI=1S/C14H16ClNOS/c1-10-8-13(14(17)9-15)11(2)16(10)6-5-12-4-3-7-18-12/h3-4,7-8H,5-6,9H2,1-2H3
InChIKey
NKJXYLWJDFEUGM-UHFFFAOYSA-N
Compound name
2-chloro-1-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

281.06412 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.07140 164.9
[M+Na]+ 304.05334 176.5
[M-H]- 280.05684 172.0
[M+NH4]+ 299.09794 185.5
[M+K]+ 320.02728 171.0
[M+H-H2O]+ 264.06138 159.3
[M+HCOO]- 326.06232 180.7
[M+CH3COO]- 340.07797 197.4
[M+Na-2H]- 302.03879 161.8
[M]+ 281.06357 173.2
[M]- 281.06467 173.2
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.