CID 507299

2-[(2,5-dimethylphenyl)methylsulfanyl]-1,3-dimethyl-2h-pyridine

Structural Information

Molecular Formula
C16H21NS
SMILES
CC1=CC(=C(C=C1)C)CSC2C(=CC=CN2C)C
InChI
InChI=1S/C16H21NS/c1-12-7-8-13(2)15(10-12)11-18-16-14(3)6-5-9-17(16)4/h5-10,16H,11H2,1-4H3
InChIKey
KQYZWODPWWPPQN-UHFFFAOYSA-N
Compound name
2-[(2,5-dimethylphenyl)methylsulfanyl]-1,3-dimethyl-2H-pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

259.13947 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.14675 158.7
[M+Na]+ 282.12869 167.6
[M-H]- 258.13219 164.5
[M+NH4]+ 277.17329 175.7
[M+K]+ 298.10263 162.4
[M+H-H2O]+ 242.13673 151.2
[M+HCOO]- 304.13767 174.6
[M+CH3COO]- 318.15332 199.2
[M+Na-2H]- 280.11414 158.9
[M]+ 259.13892 161.4
[M]- 259.14002 161.4
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.