CID 688238

10074-13-2

Structural Information

Molecular Formula
C11H16S2
SMILES
CC1=CC(=C(C(=C1CS)C)CS)C
InChI
InChI=1S/C11H16S2/c1-7-4-8(2)11(6-13)9(3)10(7)5-12/h4,12-13H,5-6H2,1-3H3
InChIKey
FDLRLJPEBZYMMO-UHFFFAOYSA-N
Compound name
[2,4,6-trimethyl-3-(sulfanylmethyl)phenyl]methanethiol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

220
Patents

212.06934 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.07662 139.6
[M+Na]+ 235.05856 149.7
[M-H]- 211.06206 144.1
[M+NH4]+ 230.10316 160.3
[M+K]+ 251.03250 144.9
[M+H-H2O]+ 195.06660 134.4
[M+HCOO]- 257.06754 152.2
[M+CH3COO]- 271.08319 190.6
[M+Na-2H]- 233.04401 138.6
[M]+ 212.06879 144.6
[M]- 212.06989 144.6
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