CID 10633187

1-(3-bromoprop-1-yn-1-yl)-2-chlorobenzene

Structural Information

Molecular Formula
C9H6BrCl
SMILES
C1=CC=C(C(=C1)C#CCBr)Cl
InChI
InChI=1S/C9H6BrCl/c10-7-3-5-8-4-1-2-6-9(8)11/h1-2,4,6H,7H2
InChIKey
WRPFAVJCTDVEMF-UHFFFAOYSA-N
Compound name
1-(3-bromoprop-1-ynyl)-2-chlorobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
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 136.2
[M+Na]+ 250.92336 151.9
[M-H]- 226.92686 140.1
[M+NH4]+ 245.96796 156.8
[M+K]+ 266.89730 137.4
[M+H-H2O]+ 210.93140 131.8
[M+HCOO]- 272.93234 151.3
[M+CH3COO]- 286.94799 191.8
[M+Na-2H]- 248.90881 143.6
[M]+ 227.93359 149.1
[M]- 227.93469 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