CID 69402307

2-(bromomethyl)-1,3-diethylbenzene

Structural Information

Molecular Formula
C11H15Br
SMILES
CCC1=C(C(=CC=C1)CC)CBr
InChI
InChI=1S/C11H15Br/c1-3-9-6-5-7-10(4-2)11(9)8-12/h5-7H,3-4,8H2,1-2H3
InChIKey
PFUQGCXGNUIXTP-UHFFFAOYSA-N
Compound name
2-(bromomethyl)-1,3-diethylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

226.0357 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.042976 143.1
[M+Na]+ 249.024918 154.7
[M-H]- 225.028424 149.5
[M+NH4]+ 244.069523 165.5
[M+K]+ 264.998858 143.4
[M+H-H2O]+ 209.032960 143.5
[M+HCOO]- 271.033901 164.4
[M+CH3COO]- 285.049551 189.9
[M+Na-2H]- 247.010366 149.9
[M]+ 226.03515142 162.9
[M]- 226.03624858 162.9
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