CID 69810

2-methyl-2-heptanethiol

Structural Information

Molecular Formula
C8H18S
SMILES
CCCCCC(C)(C)S
InChI
InChI=1S/C8H18S/c1-4-5-6-7-8(2,3)9/h9H,4-7H2,1-3H3
InChIKey
KSTAKRCVPORMCA-UHFFFAOYSA-N
Compound name
2-methylheptane-2-thiol
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

900
Patents

146.11292 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 147.120196 133.5
[M+Na]+ 169.102138 140.4
[M-H]- 145.105644 134.0
[M+NH4]+ 164.146743 155.9
[M+K]+ 185.076078 139.2
[M+H-H2O]+ 129.110180 129.2
[M+HCOO]- 191.111121 149.7
[M+CH3COO]- 205.126771 177.7
[M+Na-2H]- 167.087586 136.5
[M]+ 146.11237142 137.1
[M]- 146.11346858 137.1
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