CID 4426496

4-bromo-2-ethylphenyl isocyanate

Structural Information

Molecular Formula
C9H8BrNO
SMILES
CCC1=C(C=CC(=C1)Br)N=C=O
InChI
InChI=1S/C9H8BrNO/c1-2-7-5-8(10)3-4-9(7)11-6-12/h3-5H,2H2,1H3
InChIKey
FLIAQDYICDWTPW-UHFFFAOYSA-N
Compound name
4-bromo-2-ethyl-1-isocyanatobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

49
Patents

224.97893 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.986206 136.8
[M+Na]+ 247.968148 149.3
[M-H]- 223.971654 144.8
[M+NH4]+ 243.012753 159.4
[M+K]+ 263.942088 138.3
[M+H-H2O]+ 207.976190 136.5
[M+HCOO]- 269.977131 161.7
[M+CH3COO]- 283.992781 190.6
[M+Na-2H]- 245.953596 145.4
[M]+ 224.97838142 157.0
[M]- 224.97947858 157.0
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