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 132.0
[M+Na]+ 249.92965 146.8
[M-H]- 225.93315 137.7
[M+NH4]+ 244.97425 152.7
[M+K]+ 265.90359 134.9
[M+H-H2O]+ 209.93769 126.1
[M+HCOO]- 271.93863 148.7
[M+CH3COO]- 285.95428 196.5
[M+Na-2H]- 247.91510 138.4
[M]+ 226.93988 146.0
[M]- 226.94098 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