CID 97620

4-bromobenzylisothiocyanate

Structural Information

Molecular Formula
C8H6BrNS
SMILES
C1=CC(=CC=C1CN=C=S)Br
InChI
InChI=1S/C8H6BrNS/c9-8-3-1-7(2-4-8)5-10-6-11/h1-4H,5H2
InChIKey
LJLVCPAZYKYXCH-UHFFFAOYSA-N
Compound name
1-bromo-4-(isothiocyanatomethyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

226.94043 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.94771 129.3
[M+Na]+ 249.92965 142.2
[M-H]- 225.93315 137.5
[M+NH4]+ 244.97425 152.4
[M+K]+ 265.90359 129.8
[M+H-H2O]+ 209.93769 129.4
[M+HCOO]- 271.93863 149.6
[M+CH3COO]- 285.95428 188.5
[M+Na-2H]- 247.91510 136.8
[M]+ 226.93988 149.7
[M]- 226.94098 149.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe