CID 79018095

4-bromo-1-isocyanato-2-methoxybenzene

Structural Information

Molecular Formula
C8H6BrNO2
SMILES
COC1=C(C=CC(=C1)Br)N=C=O
InChI
InChI=1S/C8H6BrNO2/c1-12-8-4-6(9)2-3-7(8)10-5-11/h2-4H,1H3
InChIKey
CZROQKQQUSZUIZ-UHFFFAOYSA-N
Compound name
4-bromo-1-isocyanato-2-methoxybenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

226.95819 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.96547 134.9
[M+Na]+ 249.94741 147.6
[M-H]- 225.95091 143.0
[M+NH4]+ 244.99201 157.3
[M+K]+ 265.92135 137.3
[M+H-H2O]+ 209.95545 134.4
[M+HCOO]- 271.95639 160.3
[M+CH3COO]- 285.97204 189.7
[M+Na-2H]- 247.93286 144.0
[M]+ 226.95764 156.0
[M]- 226.95874 156.0
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