CID 20307106

1-tert-butyl-4-methanesulfonylbenzene

Structural Information

Molecular Formula
C11H16O2S
SMILES
CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)C
InChI
InChI=1S/C11H16O2S/c1-11(2,3)9-5-7-10(8-6-9)14(4,12)13/h5-8H,1-4H3
InChIKey
IJCUWQJHCMMQRC-UHFFFAOYSA-N
Compound name
1-tert-butyl-4-methylsulfonylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

493
Patents

212.0871 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.094376 144.9
[M+Na]+ 235.076318 153.8
[M-H]- 211.079824 149.3
[M+NH4]+ 230.120923 164.8
[M+K]+ 251.050258 151.2
[M+H-H2O]+ 195.084360 140.0
[M+HCOO]- 257.085301 161.3
[M+CH3COO]- 271.100951 184.8
[M+Na-2H]- 233.061766 149.7
[M]+ 212.08655142 148.5
[M]- 212.08764858 148.5
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