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]+ 227.947706 132.0
[M+Na]+ 249.929648 146.8
[M-H]- 225.933154 137.7
[M+NH4]+ 244.974253 152.7
[M+K]+ 265.903588 134.9
[M+H-H2O]+ 209.937690 126.1
[M+HCOO]- 271.938631 148.7
[M+CH3COO]- 285.954281 196.5
[M+Na-2H]- 247.915096 138.4
[M]+ 226.93988142 146.0
[M]- 226.94097858 146.0
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