CID 170239

Linalyl mercaptan

Structural Information

Molecular Formula
C10H18S
SMILES
CC(=CCCC(C)(C=C)S)C
InChI
InChI=1S/C10H18S/c1-5-10(4,11)8-6-7-9(2)3/h5,7,11H,1,6,8H2,2-4H3
InChIKey
PJZSIZBTDLXGEN-UHFFFAOYSA-N
Compound name
3,7-dimethylocta-1,6-diene-3-thiol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

33
Patents

170.11292 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 171.12020 139.8
[M+Na]+ 193.10214 146.3
[M-H]- 169.10564 140.1
[M+NH4]+ 188.14674 161.2
[M+K]+ 209.07608 143.7
[M+H-H2O]+ 153.11018 135.4
[M+HCOO]- 215.11112 154.7
[M+CH3COO]- 229.12677 181.9
[M+Na-2H]- 191.08759 140.8
[M]+ 170.11237 142.1
[M]- 170.11347 142.1
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