CID 3018967

3-methylundecane-3-thiol

Structural Information

Molecular Formula
C12H26S
SMILES
CCCCCCCCC(C)(CC)S
InChI
InChI=1S/C12H26S/c1-4-6-7-8-9-10-11-12(3,13)5-2/h13H,4-11H2,1-3H3
InChIKey
HOYBEZVNIJFLHG-UHFFFAOYSA-N
Compound name
3-methylundecane-3-thiol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

52
Patents

202.17552 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 203.182796 151.4
[M+Na]+ 225.164738 156.7
[M-H]- 201.168244 151.2
[M+NH4]+ 220.209343 171.6
[M+K]+ 241.138678 154.3
[M+H-H2O]+ 185.172780 146.3
[M+HCOO]- 247.173721 166.3
[M+CH3COO]- 261.189371 189.8
[M+Na-2H]- 223.150186 152.4
[M]+ 202.17497142 156.6
[M]- 202.17606858 156.6
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

patents stripe