CID 57258558

Tert-butyl 4-sulfanylbutanoate

Structural Information

Molecular Formula
C8H16O2S
SMILES
CC(C)(C)OC(=O)CCCS
InChI
InChI=1S/C8H16O2S/c1-8(2,3)10-7(9)5-4-6-11/h11H,4-6H2,1-3H3
InChIKey
BERHURMHRKPONF-UHFFFAOYSA-N
Compound name
tert-butyl 4-sulfanylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

176.0871 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.09438 139.8
[M+Na]+ 199.07632 146.8
[M-H]- 175.07982 140.4
[M+NH4]+ 194.12092 161.0
[M+K]+ 215.05026 146.1
[M+H-H2O]+ 159.08436 135.3
[M+HCOO]- 221.08530 155.7
[M+CH3COO]- 235.10095 179.9
[M+Na-2H]- 197.06177 141.9
[M]+ 176.08655 144.9
[M]- 176.08765 144.9
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