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

215
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

literature stripe

Patent stripe

patents stripe