CID 165942522

[(2,6-dimethylpyridin-3-yl)sulfanyl](phenyl)methanone

Structural Information

Molecular Formula
C14H13NOS
SMILES
CC1=NC(=C(C=C1)SC(=O)C2=CC=CC=C2)C
InChI
InChI=1S/C14H13NOS/c1-10-8-9-13(11(2)15-10)17-14(16)12-6-4-3-5-7-12/h3-9H,1-2H3
InChIKey
NUWOGJJGDCNESD-UHFFFAOYSA-N
Compound name
S-(2,6-dimethylpyridin-3-yl) benzenecarbothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

243.0718 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.07908 152.6
[M+Na]+ 266.06102 161.6
[M-H]- 242.06452 158.6
[M+NH4]+ 261.10562 169.6
[M+K]+ 282.03496 157.0
[M+H-H2O]+ 226.06906 145.1
[M+HCOO]- 288.07000 170.1
[M+CH3COO]- 302.08565 192.0
[M+Na-2H]- 264.04647 155.1
[M]+ 243.07125 155.2
[M]- 243.07235 155.2
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.