CID 91622675

772-57-6

Structural Information

Molecular Formula
C10H10OS
SMILES
CC1=C(C=CC(=C1)SCC#C)O
InChI
InChI=1S/C10H10OS/c1-3-6-12-9-4-5-10(11)8(2)7-9/h1,4-5,7,11H,6H2,2H3
InChIKey
GMUBHMKUAQTOBE-UHFFFAOYSA-N
Compound name
2-methyl-4-prop-2-ynylsulfanylphenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

178.04524 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.05252 139.8
[M+Na]+ 201.03446 151.3
[M-H]- 177.03796 142.2
[M+NH4]+ 196.07906 158.4
[M+K]+ 217.00840 146.7
[M+H-H2O]+ 161.04250 129.2
[M+HCOO]- 223.04344 152.4
[M+CH3COO]- 237.05909 186.6
[M+Na-2H]- 199.01991 141.7
[M]+ 178.04469 136.7
[M]- 178.04579 136.7
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

No patent data available for this compound.