CID 879322

1-tert-butyl-4-(ethenesulfonyl)benzene

Structural Information

Molecular Formula
C12H16O2S
SMILES
CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)C=C
InChI
InChI=1S/C12H16O2S/c1-5-15(13,14)11-8-6-10(7-9-11)12(2,3)4/h5-9H,1H2,2-4H3
InChIKey
XUCGDKWYZOHBKB-UHFFFAOYSA-N
Compound name
1-tert-butyl-4-ethenylsulfonylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

44
Patents

224.0871 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.09438 148.3
[M+Na]+ 247.07632 157.1
[M-H]- 223.07982 152.5
[M+NH4]+ 242.12092 167.6
[M+K]+ 263.05026 153.6
[M+H-H2O]+ 207.08436 143.3
[M+HCOO]- 269.08530 164.6
[M+CH3COO]- 283.10095 186.9
[M+Na-2H]- 245.06177 152.6
[M]+ 224.08655 151.6
[M]- 224.08765 151.6
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