CID 19410

4-iodobenzyl isothiocyanate

Structural Information

Molecular Formula
C8H6INS
SMILES
C1=CC(=CC=C1CN=C=S)I
InChI
InChI=1S/C8H6INS/c9-8-3-1-7(2-4-8)5-10-6-11/h1-4H,5H2
InChIKey
QMNNXEXDGXWBME-UHFFFAOYSA-N
Compound name
1-iodo-4-(isothiocyanatomethyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

274.92657 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.93385 143.9
[M+Na]+ 297.91579 149.2
[M+NH4]+ 292.96039 149.1
[M+K]+ 313.88973 142.8
[M-H]- 273.91929 141.3
[M+Na-2H]- 295.90124 138.7
[M]+ 274.92602 143.3
[M]- 274.92712 143.3
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

No patent data available for this compound.