CID 10513607

1-(3-bromoprop-1-yn-1-yl)-4-chlorobenzene

Structural Information

Molecular Formula
C9H6BrCl
SMILES
C1=CC(=CC=C1C#CCBr)Cl
InChI
InChI=1S/C9H6BrCl/c10-7-1-2-8-3-5-9(11)6-4-8/h3-6H,7H2
InChIKey
NHGQPCNDWQQVQJ-UHFFFAOYSA-N
Compound name
1-(3-bromoprop-1-ynyl)-4-chlorobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

60
Patents

227.93414 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.94142 137.5
[M+Na]+ 250.92336 143.5
[M+NH4]+ 245.96796 141.0
[M+K]+ 266.89730 138.5
[M-H]- 226.92686 132.3
[M+Na-2H]- 248.90881 140.3
[M]+ 227.93359 135.6
[M]- 227.93469 135.6
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