CID 303401

3-(propan-2-ylsulfanyl)prop-1-yne

Structural Information

Molecular Formula
C6H10S
SMILES
CC(C)SCC#C
InChI
InChI=1S/C6H10S/c1-4-5-7-6(2)3/h1,6H,5H2,2-3H3
InChIKey
LIIXPZMKZWEJRJ-UHFFFAOYSA-N
Compound name
2-prop-2-ynylsulfanylpropane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

114.05032 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 115.05760 123.6
[M+Na]+ 137.03954 133.4
[M-H]- 113.04304 124.5
[M+NH4]+ 132.08414 144.8
[M+K]+ 153.01348 132.1
[M+H-H2O]+ 97.047580 113.6
[M+HCOO]- 159.04852 136.0
[M+CH3COO]- 173.06417 179.8
[M+Na-2H]- 135.02499 125.8
[M]+ 114.04977 120.6
[M]- 114.05087 120.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe