CID 4061252

4-bromobenzyl thiocyanate

Structural Information

Molecular Formula
C8H6BrNS
SMILES
C1=CC(=CC=C1CSC#N)Br
InChI
InChI=1S/C8H6BrNS/c9-8-3-1-7(2-4-8)5-11-6-10/h1-4H,5H2
InChIKey
BITPFECHCVOXNN-UHFFFAOYSA-N
Compound name
(4-bromophenyl)methyl thiocyanate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

226.94043 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.94771 126.9
[M+Na]+ 249.92965 131.5
[M+NH4]+ 244.97425 130.5
[M+K]+ 265.90359 126.6
[M-H]- 225.93315 122.5
[M+Na-2H]- 247.91510 130.1
[M]+ 226.93988 125.1
[M]- 226.94098 125.1
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

patents stripe