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 141.8
[M+Na]+ 297.91579 143.7
[M-H]- 273.91929 140.1
[M+NH4]+ 292.96039 158.4
[M+K]+ 313.88973 146.2
[M+H-H2O]+ 257.92383 132.2
[M+HCOO]- 319.92477 158.8
[M+CH3COO]- 333.94042 189.7
[M+Na-2H]- 295.90124 134.6
[M]+ 274.92602 140.9
[M]- 274.92712 140.9
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.