CID 16228036

4-bromo-1-chloro-2-isocyanatobenzene

Structural Information

Molecular Formula
C7H3BrClNO
SMILES
C1=CC(=C(C=C1Br)N=C=O)Cl
InChI
InChI=1S/C7H3BrClNO/c8-5-1-2-6(9)7(3-5)10-4-11/h1-3H
InChIKey
FPGDDXYUBBNEOC-UHFFFAOYSA-N
Compound name
4-bromo-1-chloro-2-isocyanatobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

230.90865 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.91593 133.5
[M+Na]+ 253.89787 147.8
[M-H]- 229.90137 141.6
[M+NH4]+ 248.94247 156.7
[M+K]+ 269.87181 135.2
[M+H-H2O]+ 213.90591 134.3
[M+HCOO]- 275.90685 154.7
[M+CH3COO]- 289.92250 188.6
[M+Na-2H]- 251.88332 142.8
[M]+ 230.90810 154.8
[M]- 230.90920 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