CID 7498

Benzyl bromide

Structural Information

Molecular Formula
C7H7Br
SMILES
C1=CC=C(C=C1)CBr
InChI
InChI=1S/C7H7Br/c8-6-7-4-2-1-3-5-7/h1-5H,6H2
InChIKey
AGEZXYOZHKGVCM-UHFFFAOYSA-N
Compound name
bromomethylbenzene
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

216
References

98385
Patents

169.97311 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 170.98039 125.9
[M+Na]+ 192.96233 137.4
[M-H]- 168.96583 132.3
[M+NH4]+ 188.00693 149.9
[M+K]+ 208.93627 127.2
[M+H-H2O]+ 152.97037 126.9
[M+HCOO]- 214.97131 148.6
[M+CH3COO]- 228.98696 176.6
[M+Na-2H]- 190.94778 136.2
[M]+ 169.97256 143.7
[M]- 169.97366 143.7
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