CID 58703443

4-bromo-2-isocyanato-1-methoxybenzene

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

25
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 137.6
[M+Na]+ 249.94741 141.4
[M+NH4]+ 244.99201 142.3
[M+K]+ 265.92135 141.0
[M-H]- 225.95091 138.7
[M+Na-2H]- 247.93286 141.9
[M]+ 226.95764 137.2
[M]- 226.95874 137.2
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