CID 10987157

1794-48-5

Structural Information

Molecular Formula
C9H7Br
SMILES
C1=CC=C(C=C1)C#CCBr
InChI
InChI=1S/C9H7Br/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,8H2
InChIKey
RKNCIBMWPVZEAJ-UHFFFAOYSA-N
Compound name
3-bromoprop-1-ynylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

459
Patents

193.97311 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 194.98039 134.5
[M+Na]+ 216.96233 139.5
[M+NH4]+ 212.00693 137.7
[M+K]+ 232.93627 135.0
[M-H]- 192.96583 129.2
[M+Na-2H]- 214.94778 137.2
[M]+ 193.97256 132.1
[M]- 193.97366 132.1
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