CID 2733385

1-iodo-2-isocyanatobenzene

Structural Information

Molecular Formula
C7H4INO
SMILES
C1=CC=C(C(=C1)N=C=O)I
InChI
InChI=1S/C7H4INO/c8-6-3-1-2-4-7(6)9-5-10/h1-4H
InChIKey
VVNMGFXOVZRKQF-UHFFFAOYSA-N
Compound name
1-iodo-2-isocyanatobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

238
Patents

244.93376 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.94104 133.7
[M+Na]+ 267.92298 135.6
[M-H]- 243.92648 132.0
[M+NH4]+ 262.96758 150.8
[M+K]+ 283.89692 139.9
[M+H-H2O]+ 227.93102 124.3
[M+HCOO]- 289.93196 156.4
[M+CH3COO]- 303.94761 185.1
[M+Na-2H]- 265.90843 130.2
[M]+ 244.93321 131.8
[M]- 244.93431 131.8
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

patents stripe