CID 610983

207974-15-0

Structural Information

Molecular Formula
C9H8BrNO
SMILES
CC(C1=CC=C(C=C1)Br)N=C=O
InChI
InChI=1S/C9H8BrNO/c1-7(11-6-12)8-2-4-9(10)5-3-8/h2-5,7H,1H3
InChIKey
AKVAGWOVWQDTAF-UHFFFAOYSA-N
Compound name
1-bromo-4-(1-isocyanatoethyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

452
Patents

224.97893 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.986206 138.3
[M+Na]+ 247.968148 149.6
[M-H]- 223.971654 146.0
[M+NH4]+ 243.012753 160.5
[M+K]+ 263.942088 139.0
[M+H-H2O]+ 207.976190 137.8
[M+HCOO]- 269.977131 162.2
[M+CH3COO]- 283.992781 190.4
[M+Na-2H]- 245.953596 146.3
[M]+ 224.97838142 157.5
[M]- 224.97947858 157.5
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