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

19
Patents

148.03467 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 149.041946 132.1
[M+Na]+ 171.023888 143.7
[M-H]- 147.027394 135.6
[M+NH4]+ 166.068493 152.2
[M+K]+ 186.997828 139.6
[M+H-H2O]+ 131.031930 121.3
[M+HCOO]- 193.032871 146.2
[M+CH3COO]- 207.048521 183.7
[M+Na-2H]- 169.009336 135.5
[M]+ 148.03412142 128.7
[M]- 148.03521858 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