CID 522480

3-(ethylsulfanyl)prop-1-yne

Structural Information

Molecular Formula
C5H8S
SMILES
CCSCC#C
InChI
InChI=1S/C5H8S/c1-3-5-6-4-2/h1H,4-5H2,2H3
InChIKey
HGRTUSIZMXOMCD-UHFFFAOYSA-N
Compound name
3-ethylsulfanylprop-1-yne
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

132
Patents

100.03467 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 101.04195 118.4
[M+Na]+ 123.02389 128.9
[M-H]- 99.027394 119.5
[M+NH4]+ 118.06849 140.3
[M+K]+ 138.99783 127.5
[M+H-H2O]+ 83.031930 108.6
[M+HCOO]- 145.03287 132.2
[M+CH3COO]- 159.04852 176.4
[M+Na-2H]- 121.00934 122.2
[M]+ 100.03412 115.8
[M]- 100.03522 115.8
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