CID 134202231

1-(bromomethyl)-3-ethynylbenzene

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

193.97311 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 194.980386 130.7
[M+Na]+ 216.962328 145.0
[M-H]- 192.965834 134.6
[M+NH4]+ 212.006933 151.5
[M+K]+ 232.936268 132.6
[M+H-H2O]+ 176.970370 125.5
[M+HCOO]- 238.971311 149.6
[M+CH3COO]- 252.986961 189.7
[M+Na-2H]- 214.947776 138.4
[M]+ 193.97256142 142.1
[M]- 193.97365858 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

No literature data available for this compound.

Patent stripe

patents stripe