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

17
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

No literature data available for this compound.

Patent stripe

patents stripe