CID 501247

2-[(3,4-dimethylphenyl)methylsulfanyl]pyridine

Structural Information

Molecular Formula
C14H15NS
SMILES
CC1=C(C=C(C=C1)CSC2=CC=CC=N2)C
InChI
InChI=1S/C14H15NS/c1-11-6-7-13(9-12(11)2)10-16-14-5-3-4-8-15-14/h3-9H,10H2,1-2H3
InChIKey
QYEIRTVEMCPZTE-UHFFFAOYSA-N
Compound name
2-[(3,4-dimethylphenyl)methylsulfanyl]pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

229.09251 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.09979 149.2
[M+Na]+ 252.08173 158.3
[M-H]- 228.08523 155.1
[M+NH4]+ 247.12633 166.9
[M+K]+ 268.05567 153.3
[M+H-H2O]+ 212.08977 141.7
[M+HCOO]- 274.09071 167.3
[M+CH3COO]- 288.10636 162.1
[M+Na-2H]- 250.06718 152.8
[M]+ 229.09196 151.8
[M]- 229.09306 151.8
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

patents stripe