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-dimethyl-3-pyridinyl) 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]+ 244.079076 152.6
[M+Na]+ 266.061018 161.6
[M-H]- 242.064524 158.6
[M+NH4]+ 261.105623 169.6
[M+K]+ 282.034958 157.0
[M+H-H2O]+ 226.069060 145.1
[M+HCOO]- 288.070001 170.1
[M+CH3COO]- 302.085651 192.0
[M+Na-2H]- 264.046466 155.1
[M]+ 243.07125142 155.2
[M]- 243.07234858 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.