CID 19852354

1-bromo-2-chloro-4-isocyanatobenzene

Structural Information

Molecular Formula
C7H3BrClNO
SMILES
C1=CC(=C(C=C1N=C=O)Cl)Br
InChI
InChI=1S/C7H3BrClNO/c8-6-2-1-5(10-4-11)3-7(6)9/h1-3H
InChIKey
QOGYRNCYNAPFRW-UHFFFAOYSA-N
Compound name
1-bromo-2-chloro-4-isocyanatobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

230.90865 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.915926 133.5
[M+Na]+ 253.897868 147.8
[M-H]- 229.901374 141.6
[M+NH4]+ 248.942473 156.7
[M+K]+ 269.871808 135.2
[M+H-H2O]+ 213.905910 134.3
[M+HCOO]- 275.906851 154.7
[M+CH3COO]- 289.922501 188.6
[M+Na-2H]- 251.883316 142.8
[M]+ 230.90810142 154.8
[M]- 230.90919858 154.8
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