CID 80014310

3-(tert-butoxy)propane-1-thiol

Structural Information

Molecular Formula
C7H16OS
SMILES
CC(C)(C)OCCCS
InChI
InChI=1S/C7H16OS/c1-7(2,3)8-5-4-6-9/h9H,4-6H2,1-3H3
InChIKey
VEWHQDKHOIXHOB-UHFFFAOYSA-N
Compound name
3-[(2-methylpropan-2-yl)oxy]propane-1-thiol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

148.0922 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 149.09948 133.0
[M+Na]+ 171.08142 140.3
[M-H]- 147.08492 133.6
[M+NH4]+ 166.12602 155.3
[M+K]+ 187.05536 139.7
[M+H-H2O]+ 131.08946 128.6
[M+HCOO]- 193.09040 149.8
[M+CH3COO]- 207.10605 175.9
[M+Na-2H]- 169.06687 136.5
[M]+ 148.09165 137.6
[M]- 148.09275 137.6
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