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

0
Patents

346.04245 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.04973 158.8
[M+Na]+ 369.03167 170.3
[M-H]- 345.03517 165.0
[M+NH4]+ 364.07627 177.9
[M+K]+ 385.00561 156.4
[M+H-H2O]+ 329.03971 159.1
[M+HCOO]- 391.04065 166.3
[M+CH3COO]- 405.05630 208.2
[M+Na-2H]- 367.01712 161.5
[M]+ 346.04190 181.4
[M]- 346.04300 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