CID 4463273

Ethynyl p-tolyl sulfone

Structural Information

Molecular Formula
C9H8O2S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)C#C
InChI
InChI=1S/C9H8O2S/c1-3-12(10,11)9-6-4-8(2)5-7-9/h1,4-7H,2H3
InChIKey
FTHKWIMQNXVEHW-UHFFFAOYSA-N
Compound name
1-ethynylsulfonyl-4-methylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

170
Patents

180.0245 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.03178 143.6
[M+Na]+ 203.01372 155.6
[M-H]- 179.01722 147.2
[M+NH4]+ 198.05832 162.3
[M+K]+ 218.98766 151.7
[M+H-H2O]+ 163.02176 132.8
[M+HCOO]- 225.02270 156.9
[M+CH3COO]- 239.03835 185.9
[M+Na-2H]- 200.99917 147.0
[M]+ 180.02395 140.9
[M]- 180.02505 140.9
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