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 148.5
[M+Na]+ 252.04536 157.1
[M-H]- 228.04886 154.3
[M+NH4]+ 247.08996 165.8
[M+K]+ 268.01930 152.7
[M+H-H2O]+ 212.05340 141.0
[M+HCOO]- 274.05434 166.4
[M+CH3COO]- 288.06999 187.9
[M+Na-2H]- 250.03081 152.3
[M]+ 229.05559 150.4
[M]- 229.05669 150.4
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.