CID 16228039

2-bromo-5-isocyanato-1,3-dimethoxybenzene

Structural Information

Molecular Formula
C9H8BrNO3
SMILES
COC1=CC(=CC(=C1Br)OC)N=C=O
InChI
InChI=1S/C9H8BrNO3/c1-13-7-3-6(11-5-12)4-8(14-2)9(7)10/h3-4H,1-2H3
InChIKey
NSCXWJUDBVDLLU-UHFFFAOYSA-N
Compound name
2-bromo-5-isocyanato-1,3-dimethoxybenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
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 141.3
[M+Na]+ 279.95797 154.3
[M-H]- 255.96147 149.6
[M+NH4]+ 275.00257 162.8
[M+K]+ 295.93191 144.3
[M+H-H2O]+ 239.96601 140.6
[M+HCOO]- 301.96695 166.6
[M+CH3COO]- 315.98260 195.6
[M+Na-2H]- 277.94342 149.3
[M]+ 256.96820 164.5
[M]- 256.96930 164.5
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

No patent data available for this compound.