CID 2303923

1-[4-(bromomethyl)benzenesulfonyl]-4-methylbenzene

Structural Information

Molecular Formula
C14H13BrO2S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)C2=CC=C(C=C2)CBr
InChI
InChI=1S/C14H13BrO2S/c1-11-2-6-13(7-3-11)18(16,17)14-8-4-12(10-15)5-9-14/h2-9H,10H2,1H3
InChIKey
NIJUFNRIEGWRMV-UHFFFAOYSA-N
Compound name
1-[4-(bromomethyl)phenyl]sulfonyl-4-methylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

323.98196 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.98924 155.8
[M+Na]+ 346.97118 168.5
[M-H]- 322.97468 165.7
[M+NH4]+ 342.01578 174.7
[M+K]+ 362.94512 155.8
[M+H-H2O]+ 306.97922 155.8
[M+HCOO]- 368.98016 172.4
[M+CH3COO]- 382.99581 200.2
[M+Na-2H]- 344.95663 162.0
[M]+ 323.98141 177.5
[M]- 323.98251 177.5
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

patents stripe