CID 57435186

3-iodo-2-methylbenzyl bromide

Structural Information

Molecular Formula
C8H8BrI
SMILES
CC1=C(C=CC=C1I)CBr
InChI
InChI=1S/C8H8BrI/c1-6-7(5-9)3-2-4-8(6)10/h2-4H,5H2,1H3
InChIKey
AZHHOWTZWYQECP-UHFFFAOYSA-N
Compound name
1-(bromomethyl)-3-iodo-2-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

No literature data available for this compound.

Patent stripe

patents stripe