CID 165913398

[(4-methylpyridin-3-yl)sulfanyl](phenyl)methanone

Structural Information

Molecular Formula
C13H11NOS
SMILES
CC1=C(C=NC=C1)SC(=O)C2=CC=CC=C2
InChI
InChI=1S/C13H11NOS/c1-10-7-8-14-9-12(10)16-13(15)11-5-3-2-4-6-11/h2-9H,1H3
InChIKey
XVGQAAQJDJPRQL-UHFFFAOYSA-N
Compound name
S-(4-methylpyridin-3-yl) benzenecarbothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

229.05614 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.06342 148.9
[M+Na]+ 252.04536 163.9
[M+NH4]+ 247.08996 158.3
[M+K]+ 268.01930 154.1
[M-H]- 228.04886 153.5
[M+Na-2H]- 250.03081 158.6
[M]+ 229.05559 153.0
[M]- 229.05669 153.0
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.