CID 96276

Allyl p-tolyl sulfone

Structural Information

Molecular Formula
C10H12O2S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)CC=C
InChI
InChI=1S/C10H12O2S/c1-3-8-13(11,12)10-6-4-9(2)5-7-10/h3-7H,1,8H2,2H3
InChIKey
QTTZZUJXQPUOTF-UHFFFAOYSA-N
Compound name
1-methyl-4-prop-2-enylsulfonylbenzene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

48
Patents

196.0558 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.063076 139.3
[M+Na]+ 219.045018 148.6
[M-H]- 195.048524 143.6
[M+NH4]+ 214.089623 159.6
[M+K]+ 235.018958 145.0
[M+H-H2O]+ 179.053060 134.1
[M+HCOO]- 241.054001 157.8
[M+CH3COO]- 255.069651 181.1
[M+Na-2H]- 217.030466 143.7
[M]+ 196.05525142 142.5
[M]- 196.05634858 142.5
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