CID 18699074

5-methylhexane-1-thiol

Structural Information

Molecular Formula
C7H16S
SMILES
CC(C)CCCCS
InChI
InChI=1S/C7H16S/c1-7(2)5-3-4-6-8/h7-8H,3-6H2,1-2H3
InChIKey
JWGZGHSIFGTAFU-UHFFFAOYSA-N
Compound name
5-methylhexane-1-thiol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

529
Patents

132.09727 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 133.10455 128.8
[M+Na]+ 155.08649 135.5
[M-H]- 131.08999 129.3
[M+NH4]+ 150.13109 151.7
[M+K]+ 171.06043 134.6
[M+H-H2O]+ 115.09453 124.2
[M+HCOO]- 177.09547 145.8
[M+CH3COO]- 191.11112 175.2
[M+Na-2H]- 153.07194 130.6
[M]+ 132.09672 132.0
[M]- 132.09782 132.0
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