CID 11579491

2-bromo-1,3-diethyl-5-methylbenzene

Structural Information

Molecular Formula
C11H15Br
SMILES
CCC1=CC(=CC(=C1Br)CC)C
InChI
InChI=1S/C11H15Br/c1-4-9-6-8(3)7-10(5-2)11(9)12/h6-7H,4-5H2,1-3H3
InChIKey
QWIITRRSNVBPDK-UHFFFAOYSA-N
Compound name
2-bromo-1,3-diethyl-5-methylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

197
Patents

226.0357 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.042976 142.1
[M+Na]+ 249.024918 154.6
[M-H]- 225.028424 148.9
[M+NH4]+ 244.069523 164.8
[M+K]+ 264.998858 143.3
[M+H-H2O]+ 209.032960 142.7
[M+HCOO]- 271.033901 163.5
[M+CH3COO]- 285.049551 190.9
[M+Na-2H]- 247.010366 148.3
[M]+ 226.03515142 162.3
[M]- 226.03624858 162.3
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