CID 4390279

2-bromo-4,6-dimethylphenyl isocyanate

Structural Information

Molecular Formula
C9H8BrNO
SMILES
CC1=CC(=C(C(=C1)Br)N=C=O)C
InChI
InChI=1S/C9H8BrNO/c1-6-3-7(2)9(11-5-12)8(10)4-6/h3-4H,1-2H3
InChIKey
WOURXNWXJAEYAZ-UHFFFAOYSA-N
Compound name
1-bromo-2-isocyanato-3,5-dimethylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

224.97893 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.986206 136.0
[M+Na]+ 247.968148 149.4
[M-H]- 223.971654 144.4
[M+NH4]+ 243.012753 158.9
[M+K]+ 263.942088 138.4
[M+H-H2O]+ 207.976190 135.9
[M+HCOO]- 269.977131 160.9
[M+CH3COO]- 283.992781 191.7
[M+Na-2H]- 245.953596 144.0
[M]+ 224.97838142 156.5
[M]- 224.97947858 156.5
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

patents stripe