CID 6430888

227456-27-1

Structural Information

Molecular Formula
C6H14OS
SMILES
CCC(C(C)CO)S
InChI
InChI=1S/C6H14OS/c1-3-6(8)5(2)4-7/h5-8H,3-4H2,1-2H3
InChIKey
HABNNYNSJFKZFE-UHFFFAOYSA-N
Compound name
2-methyl-3-sulfanylpentan-1-ol
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

9
References

196
Patents

134.07654 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 135.08382 129.0
[M+Na]+ 157.06576 135.2
[M-H]- 133.06926 128.1
[M+NH4]+ 152.11036 150.8
[M+K]+ 173.03970 134.4
[M+H-H2O]+ 117.07380 124.5
[M+HCOO]- 179.07474 143.9
[M+CH3COO]- 193.09039 172.1
[M+Na-2H]- 155.05121 129.6
[M]+ 134.07599 130.6
[M]- 134.07709 130.6
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