CID 6365572

Thiogeraniol

Structural Information

Molecular Formula
C10H18S
SMILES
CC(=CCC/C(=C/CS)/C)C
InChI
InChI=1S/C10H18S/c1-9(2)5-4-6-10(3)7-8-11/h5,7,11H,4,6,8H2,1-3H3/b10-7+
InChIKey
FACAUSJJVBMWLV-JXMROGBWSA-N
Compound name
(2E)-3,7-dimethylocta-2,6-diene-1-thiol
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

1
References

511
Patents

170.11292 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 171.120196 140.3
[M+Na]+ 193.102138 146.1
[M-H]- 169.105644 140.4
[M+NH4]+ 188.146743 161.5
[M+K]+ 209.076078 143.7
[M+H-H2O]+ 153.110180 135.3
[M+HCOO]- 215.111121 155.6
[M+CH3COO]- 229.126771 181.8
[M+Na-2H]- 191.087586 139.4
[M]+ 170.11237142 142.3
[M]- 170.11346858 142.3
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