CID 19852721

2-chloro-1-iodo-4-isocyanatobenzene

Structural Information

Molecular Formula
C7H3ClINO
SMILES
C1=CC(=C(C=C1N=C=O)Cl)I
InChI
InChI=1S/C7H3ClINO/c8-6-3-5(10-4-11)1-2-7(6)9/h1-3H
InChIKey
OOGMUJMQNGSUQJ-UHFFFAOYSA-N
Compound name
2-chloro-1-iodo-4-isocyanatobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

278.89478 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.90206 137.7
[M+Na]+ 301.88400 141.3
[M-H]- 277.88750 136.2
[M+NH4]+ 296.92860 154.6
[M+K]+ 317.85794 143.6
[M+H-H2O]+ 261.89204 129.3
[M+HCOO]- 323.89298 156.1
[M+CH3COO]- 337.90863 189.8
[M+Na-2H]- 299.86945 133.3
[M]+ 278.89423 138.0
[M]- 278.89533 138.0
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