CID 58200261

1-bromo-2-isocyanato-4,5-dimethoxybenzene

Structural Information

Molecular Formula
C9H8BrNO3
SMILES
COC1=C(C=C(C(=C1)N=C=O)Br)OC
InChI
InChI=1S/C9H8BrNO3/c1-13-8-3-6(10)7(11-5-12)4-9(8)14-2/h3-4H,1-2H3
InChIKey
VOCXTMLNZYVNJB-UHFFFAOYSA-N
Compound name
1-bromo-2-isocyanato-4,5-dimethoxybenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

256.96875 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.97603 145.0
[M+Na]+ 279.95797 148.5
[M+NH4]+ 275.00257 149.0
[M+K]+ 295.93191 148.5
[M-H]- 255.96147 145.6
[M+Na-2H]- 277.94342 148.4
[M]+ 256.96820 144.4
[M]- 256.96930 144.4
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