CID 22908239

2-butyloctane-1-thiol

Structural Information

Molecular Formula
C12H26S
SMILES
CCCCCCC(CCCC)CS
InChI
InChI=1S/C12H26S/c1-3-5-7-8-10-12(11-13)9-6-4-2/h12-13H,3-11H2,1-2H3
InChIKey
STXQAIWKOBWHGT-UHFFFAOYSA-N
Compound name
2-butyloctane-1-thiol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

39
Patents

202.17552 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 203.182796 151.3
[M+Na]+ 225.164738 155.8
[M-H]- 201.168244 150.8
[M+NH4]+ 220.209343 171.3
[M+K]+ 241.138678 153.6
[M+H-H2O]+ 185.172780 145.6
[M+HCOO]- 247.173721 166.6
[M+CH3COO]- 261.189371 190.2
[M+Na-2H]- 223.150186 150.5
[M]+ 202.17497142 156.3
[M]- 202.17606858 156.3
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