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]+ 159.08382 138.6
[M+Na]+ 181.06576 147.6
[M-H]- 157.06926 138.0
[M+NH4]+ 176.11036 157.7
[M+K]+ 197.03970 145.6
[M+H-H2O]+ 141.07380 128.7
[M+HCOO]- 203.07474 148.9
[M+CH3COO]- 217.09039 183.9
[M+Na-2H]- 179.05121 140.8
[M]+ 158.07599 135.9
[M]- 158.07709 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.