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]+ 228.941416 136.2
[M+Na]+ 250.923358 151.9
[M-H]- 226.926864 140.1
[M+NH4]+ 245.967963 156.8
[M+K]+ 266.897298 137.4
[M+H-H2O]+ 210.931400 131.8
[M+HCOO]- 272.932341 151.3
[M+CH3COO]- 286.947991 191.8
[M+Na-2H]- 248.908806 143.6
[M]+ 227.93359142 149.1
[M]- 227.93468858 149.1
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