CID 151083

3-iodophenyl isothiocyanate

Structural Information

Molecular Formula
C7H4INS
SMILES
C1=CC(=CC(=C1)I)N=C=S
InChI
InChI=1S/C7H4INS/c8-6-2-1-3-7(4-6)9-5-10/h1-4H
InChIKey
LKCSXVAACHUTGC-UHFFFAOYSA-N
Compound name
1-iodo-3-isothiocyanatobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

79
Patents

260.91092 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.91820 139.5
[M+Na]+ 283.90014 145.0
[M+NH4]+ 278.94474 144.9
[M+K]+ 299.87408 138.9
[M-H]- 259.90364 137.0
[M+Na-2H]- 281.88559 134.6
[M]+ 260.91037 139.0
[M]- 260.91147 139.0
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