CID 4401495

Butyl tert-butyl sulfide

Structural Information

Molecular Formula
C8H18S
SMILES
CCCCSC(C)(C)C
InChI
InChI=1S/C8H18S/c1-5-6-7-9-8(2,3)4/h5-7H2,1-4H3
InChIKey
XRYKNXGXIFPTKH-UHFFFAOYSA-N
Compound name
1-tert-butylsulfanylbutane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

156
Patents

146.11292 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 147.12020 133.6
[M+Na]+ 169.10214 140.7
[M-H]- 145.10564 134.2
[M+NH4]+ 164.14674 156.2
[M+K]+ 185.07608 139.4
[M+H-H2O]+ 129.11018 129.4
[M+HCOO]- 191.11112 149.9
[M+CH3COO]- 205.12677 177.0
[M+Na-2H]- 167.08759 136.7
[M]+ 146.11237 137.2
[M]- 146.11347 137.2
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