CID 44238311

2-(bromomethyl)-1-iodo-4-methylbenzene

Structural Information

Molecular Formula
C8H8BrI
SMILES
CC1=CC(=C(C=C1)I)CBr
InChI
InChI=1S/C8H8BrI/c1-6-2-3-8(10)7(4-6)5-9/h2-4H,5H2,1H3
InChIKey
KURVEUTUDBTKCJ-UHFFFAOYSA-N
Compound name
2-(bromomethyl)-1-iodo-4-methylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

309.8854 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.89268 142.1
[M+Na]+ 332.87462 147.7
[M-H]- 308.87812 142.0
[M+NH4]+ 327.91922 160.3
[M+K]+ 348.84856 142.8
[M+H-H2O]+ 292.88266 139.1
[M+HCOO]- 354.88360 159.3
[M+CH3COO]- 368.89925 192.1
[M+Na-2H]- 330.86007 138.5
[M]+ 309.88485 157.4
[M]- 309.88595 157.4
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