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

41
Patents

202.17552 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 203.18280 151.3
[M+Na]+ 225.16474 155.8
[M-H]- 201.16824 150.8
[M+NH4]+ 220.20934 171.3
[M+K]+ 241.13868 153.6
[M+H-H2O]+ 185.17278 145.6
[M+HCOO]- 247.17372 166.6
[M+CH3COO]- 261.18937 190.2
[M+Na-2H]- 223.15019 150.5
[M]+ 202.17497 156.3
[M]- 202.17607 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