CID 4374617

4-bromobenzyl isocyanate

Structural Information

Molecular Formula
C8H6BrNO
SMILES
C1=CC(=CC=C1CN=C=O)Br
InChI
InChI=1S/C8H6BrNO/c9-8-3-1-7(2-4-8)5-10-6-11/h1-4H,5H2
InChIKey
IXWMDGLNJQNMIO-UHFFFAOYSA-N
Compound name
1-bromo-4-(isocyanatomethyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

229
Patents

210.96329 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.970566 132.8
[M+Na]+ 233.952508 144.8
[M-H]- 209.956014 140.6
[M+NH4]+ 228.997113 155.6
[M+K]+ 249.926448 134.1
[M+H-H2O]+ 193.960550 132.6
[M+HCOO]- 255.961491 158.1
[M+CH3COO]- 269.977141 186.8
[M+Na-2H]- 231.937956 142.6
[M]+ 210.96274142 152.3
[M]- 210.96383858 152.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe