CID 131751283

(z)-1-(methylthio)-5-phenyl-1-penten-3-yne

Structural Information

Molecular Formula
C12H12S
SMILES
CS/C=C\C#CCC1=CC=CC=C1
InChI
InChI=1S/C12H12S/c1-13-11-7-3-6-10-12-8-4-2-5-9-12/h2,4-5,7-9,11H,10H2,1H3/b11-7-
InChIKey
BQJDNQQWNLQSGB-XFFZJAGNSA-N
Compound name
[(Z)-5-methylsulfanylpent-4-en-2-ynyl]benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

188.06598 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.07326 145.6
[M+Na]+ 211.05520 155.9
[M-H]- 187.05870 148.4
[M+NH4]+ 206.09980 164.2
[M+K]+ 227.02914 150.3
[M+H-H2O]+ 171.06324 134.2
[M+HCOO]- 233.06418 159.0
[M+CH3COO]- 247.07983 188.2
[M+Na-2H]- 209.04065 148.0
[M]+ 188.06543 142.0
[M]- 188.06653 142.0
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

No patent data available for this compound.