CID 2733363

4-bromo-2-chloro-1-isocyanatobenzene

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

115
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

literature stripe

Patent stripe

patents stripe