CID 83485912

1-bromo-2-(2-isocyanoethyl)benzene

Structural Information

Molecular Formula
C9H8BrN
SMILES
[C-]#[N+]CCC1=CC=CC=C1Br
InChI
InChI=1S/C9H8BrN/c1-11-7-6-8-4-2-3-5-9(8)10/h2-5H,6-7H2
InChIKey
HJMOZCKZJGLQEV-UHFFFAOYSA-N
Compound name
1-bromo-2-(2-isocyanoethyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

208.98401 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.99129 141.6
[M+Na]+ 231.97323 154.9
[M-H]- 207.97673 145.1
[M+NH4]+ 227.01783 161.2
[M+K]+ 247.94717 138.5
[M+H-H2O]+ 191.98127 139.6
[M+HCOO]- 253.98221 161.5
[M+CH3COO]- 267.99786 188.1
[M+Na-2H]- 229.95868 149.8
[M]+ 208.98346 151.4
[M]- 208.98456 151.4
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.