CID 10558777

1-ethynyl-3-(methylsulfanyl)benzene

Structural Information

Molecular Formula
C9H8S
SMILES
CSC1=CC=CC(=C1)C#C
InChI
InChI=1S/C9H8S/c1-3-8-5-4-6-9(7-8)10-2/h1,4-7H,2H3
InChIKey
GIRFUCHVWOPTDM-UHFFFAOYSA-N
Compound name
1-ethynyl-3-methylsulfanylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

148.03467 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 149.04195 132.1
[M+Na]+ 171.02389 143.7
[M-H]- 147.02739 135.6
[M+NH4]+ 166.06849 152.2
[M+K]+ 186.99783 139.6
[M+H-H2O]+ 131.03193 121.3
[M+HCOO]- 193.03287 146.2
[M+CH3COO]- 207.04852 183.7
[M+Na-2H]- 169.00934 135.5
[M]+ 148.03412 128.7
[M]- 148.03522 128.7
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