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
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References

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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 167.6
[M+Na]+ 316.05334 182.1
[M+NH4]+ 311.09794 176.6
[M+K]+ 332.02728 173.6
[M-H]- 292.05684 171.4
[M+Na-2H]- 314.03879 174.0
[M]+ 293.06357 171.7
[M]- 293.06467 171.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

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No literature data available for this compound.

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No patent data available for this compound.