CID 2104087

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

Structural Information

Molecular Formula
C15H16ClNOS
SMILES
CC1=CC(=C(N1C2=CC(=CC=C2)SC)C)C(=O)CCl
InChI
InChI=1S/C15H16ClNOS/c1-10-7-14(15(18)9-16)11(2)17(10)12-5-4-6-13(8-12)19-3/h4-8H,9H2,1-3H3
InChIKey
NBSCADDANSFWMR-UHFFFAOYSA-N
Compound name
2-chloro-1-[2,5-dimethyl-1-(3-methylsulfanylphenyl)pyrrol-3-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

293.06412 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.07140 165.4
[M+Na]+ 316.05334 176.2
[M-H]- 292.05684 171.9
[M+NH4]+ 311.09794 183.7
[M+K]+ 332.02728 170.2
[M+H-H2O]+ 276.06138 159.4
[M+HCOO]- 338.06232 178.6
[M+CH3COO]- 352.07797 201.5
[M+Na-2H]- 314.03879 162.9
[M]+ 293.06357 172.1
[M]- 293.06467 172.1
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.