CID 65000098

16462-88-7

Structural Information

Molecular Formula
C11H15BrO2S
SMILES
CC(C)(CS(=O)(=O)C1=CC=CC=C1)CBr
InChI
InChI=1S/C11H15BrO2S/c1-11(2,8-12)9-15(13,14)10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3
InChIKey
BVMTWZWMNBNTFI-UHFFFAOYSA-N
Compound name
(3-bromo-2,2-dimethylpropyl)sulfonylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

289.99762 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.00490 150.3
[M+Na]+ 312.98684 161.8
[M-H]- 288.99034 156.8
[M+NH4]+ 308.03144 170.4
[M+K]+ 328.96078 149.9
[M+H-H2O]+ 272.99488 151.0
[M+HCOO]- 334.99582 164.9
[M+CH3COO]- 349.01147 194.1
[M+Na-2H]- 310.97229 157.4
[M]+ 289.99707 172.1
[M]- 289.99817 172.1
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.