CID 301953

2,4,6-trimethylbenzyl mercaptan

Structural Information

Molecular Formula
C10H14S
SMILES
CC1=CC(=C(C(=C1)C)CS)C
InChI
InChI=1S/C10H14S/c1-7-4-8(2)10(6-11)9(3)5-7/h4-5,11H,6H2,1-3H3
InChIKey
LJZYEPXPMRRXTA-UHFFFAOYSA-N
Compound name
(2,4,6-trimethylphenyl)methanethiol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

210
Patents

166.08162 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 167.08890 131.5
[M+Na]+ 189.07084 141.5
[M-H]- 165.07434 136.3
[M+NH4]+ 184.11544 153.8
[M+K]+ 205.04478 138.6
[M+H-H2O]+ 149.07888 126.6
[M+HCOO]- 211.07982 150.4
[M+CH3COO]- 225.09547 181.7
[M+Na-2H]- 187.05629 133.9
[M]+ 166.08107 135.2
[M]- 166.08217 135.2
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.