CID 74938

2059-76-9

Structural Information

Molecular Formula
C7H4INS
SMILES
C1=CC(=CC=C1N=C=S)I
InChI
InChI=1S/C7H4INS/c8-6-1-3-7(4-2-6)9-5-10/h1-4H
InChIKey
SNLGBRZZFRSXHA-UHFFFAOYSA-N
Compound name
1-iodo-4-isothiocyanatobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

161
Patents

260.91092 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.91820 137.1
[M+Na]+ 283.90014 139.3
[M-H]- 259.90364 135.6
[M+NH4]+ 278.94474 154.2
[M+K]+ 299.87408 142.1
[M+H-H2O]+ 243.90818 127.7
[M+HCOO]- 305.90912 154.4
[M+CH3COO]- 319.92477 186.8
[M+Na-2H]- 281.88559 130.4
[M]+ 260.91037 135.8
[M]- 260.91147 135.8
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