CID 44629758

3,5-bis(tert-butylthio)benzyl bromide

Structural Information

Molecular Formula
C15H23BrS2
SMILES
CC(C)(C)SC1=CC(=CC(=C1)CBr)SC(C)(C)C
InChI
InChI=1S/C15H23BrS2/c1-14(2,3)17-12-7-11(10-16)8-13(9-12)18-15(4,5)6/h7-9H,10H2,1-6H3
InChIKey
HJYIDUVSYYBHAM-UHFFFAOYSA-N
Compound name
1-(bromomethyl)-3,5-bis(tert-butylsulfanyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

346.04245 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.049726 158.8
[M+Na]+ 369.031668 170.3
[M-H]- 345.035174 165.0
[M+NH4]+ 364.076273 177.9
[M+K]+ 385.005608 156.4
[M+H-H2O]+ 329.039710 159.1
[M+HCOO]- 391.040651 166.3
[M+CH3COO]- 405.056301 208.2
[M+Na-2H]- 367.017116 161.5
[M]+ 346.04190142 181.4
[M]- 346.04299858 181.4
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