CID 165998760

5-iodo-2-isocyanatobenzonitrile

Structural Information

Molecular Formula
C8H3IN2O
SMILES
C1=CC(=C(C=C1I)C#N)N=C=O
InChI
InChI=1S/C8H3IN2O/c9-7-1-2-8(11-5-12)6(3-7)4-10/h1-3H
InChIKey
GBRFNGONYKUSTD-UHFFFAOYSA-N
Compound name
5-iodo-2-isocyanatobenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

269.92902 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.93630 143.4
[M+Na]+ 292.91824 148.1
[M-H]- 268.92174 142.0
[M+NH4]+ 287.96284 158.0
[M+K]+ 308.89218 150.6
[M+H-H2O]+ 252.92628 128.1
[M+HCOO]- 314.92722 162.2
[M+CH3COO]- 328.94287 201.3
[M+Na-2H]- 290.90369 139.1
[M]+ 269.92847 137.4
[M]- 269.92957 137.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.