CID 53426610

1-(bromomethyl)-4-ethynylbenzene

Structural Information

Molecular Formula
C9H7Br
SMILES
C#CC1=CC=C(C=C1)CBr
InChI
InChI=1S/C9H7Br/c1-2-8-3-5-9(7-10)6-4-8/h1,3-6H,7H2
InChIKey
VLEIHGWNFJPIPO-UHFFFAOYSA-N
Compound name
1-(bromomethyl)-4-ethynylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

120
Patents

193.97311 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 194.98039 130.7
[M+Na]+ 216.96233 145.0
[M-H]- 192.96583 134.6
[M+NH4]+ 212.00693 151.5
[M+K]+ 232.93627 132.6
[M+H-H2O]+ 176.97037 125.5
[M+HCOO]- 238.97131 149.6
[M+CH3COO]- 252.98696 189.7
[M+Na-2H]- 214.94778 138.4
[M]+ 193.97256 142.1
[M]- 193.97366 142.1
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