CID 3399787

1-iodo-4-isocyanatobenzene

Structural Information

Molecular Formula
C7H4INO
SMILES
C1=CC(=CC=C1N=C=O)I
InChI
InChI=1S/C7H4INO/c8-6-1-3-7(4-2-6)9-5-10/h1-4H
InChIKey
KVMKUTIUJGYHBA-UHFFFAOYSA-N
Compound name
1-iodo-4-isocyanatobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

474
Patents

244.93376 Da
Monoisotopic Mass

3.6
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

literature stripe

Patent stripe

patents stripe