CID 525455

1-butan-2-ylsulfanylbutane

Structural Information

Molecular Formula
C8H18S
SMILES
CCCCSC(C)CC
InChI
InChI=1S/C8H18S/c1-4-6-7-9-8(3)5-2/h8H,4-7H2,1-3H3
InChIKey
JEJBXIHZMUVILV-UHFFFAOYSA-N
Compound name
1-butan-2-ylsulfanylbutane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

133
Patents

146.11292 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 147.12020 134.2
[M+Na]+ 169.10214 144.4
[M+NH4]+ 164.14674 143.5
[M+K]+ 185.07608 135.9
[M-H]- 145.10564 135.0
[M+Na-2H]- 167.08759 137.5
[M]+ 146.11237 136.3
[M]- 146.11347 136.3
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