CID 519759

1-(methylsulfanyl)hexane

Structural Information

Molecular Formula
C7H16S
SMILES
CCCCCCSC
InChI
InChI=1S/C7H16S/c1-3-4-5-6-7-8-2/h3-7H2,1-2H3
InChIKey
LZRXQHHKXDXOIC-UHFFFAOYSA-N
Compound name
1-methylsulfanylhexane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1049
Patents

132.09727 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 133.10455 128.3
[M+Na]+ 155.08649 135.2
[M-H]- 131.08999 128.7
[M+NH4]+ 150.13109 151.2
[M+K]+ 171.06043 134.0
[M+H-H2O]+ 115.09453 123.7
[M+HCOO]- 177.09547 146.3
[M+CH3COO]- 191.11112 174.4
[M+Na-2H]- 153.07194 131.3
[M]+ 132.09672 132.1
[M]- 132.09782 132.1
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