CID 130635428

1879965-52-2

Structural Information

Molecular Formula
C8H14OS
SMILES
CC(C)(CO)SCCC#C
InChI
InChI=1S/C8H14OS/c1-4-5-6-10-8(2,3)7-9/h1,9H,5-7H2,2-3H3
InChIKey
NYYXXMVKQZWQPG-UHFFFAOYSA-N
Compound name
2-but-3-ynylsulfanyl-2-methylpropan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

158.07654 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 159.083816 138.6
[M+Na]+ 181.065758 147.6
[M-H]- 157.069264 138.0
[M+NH4]+ 176.110363 157.7
[M+K]+ 197.039698 145.6
[M+H-H2O]+ 141.073800 128.7
[M+HCOO]- 203.074741 148.9
[M+CH3COO]- 217.090391 183.9
[M+Na-2H]- 179.051206 140.8
[M]+ 158.07599142 135.9
[M]- 158.07708858 135.9
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

No patent data available for this compound.