CID 21540716

3-methyl-3-(methylsulfanyl)but-1-yne

Structural Information

Molecular Formula
C6H10S
SMILES
CC(C)(C#C)SC
InChI
InChI=1S/C6H10S/c1-5-6(2,3)7-4/h1H,2-4H3
InChIKey
OMOHZWWWFOHLRM-UHFFFAOYSA-N
Compound name
3-methyl-3-methylsulfanylbut-1-yne
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

114.05032 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 115.05760 126.3
[M+Na]+ 137.03954 136.7
[M-H]- 113.04304 127.5
[M+NH4]+ 132.08414 147.7
[M+K]+ 153.01348 135.5
[M+H-H2O]+ 97.047580 116.8
[M+HCOO]- 159.04852 138.4
[M+CH3COO]- 173.06417 179.3
[M+Na-2H]- 135.02499 129.8
[M]+ 114.04977 123.5
[M]- 114.05087 123.5
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