CID 12506027

18508-46-8

Structural Information

Molecular Formula
C11H14BrCl
SMILES
CC1=C(C(=C(C(=C1CCl)C)C)Br)C
InChI
InChI=1S/C11H14BrCl/c1-6-8(3)11(12)9(4)7(2)10(6)5-13/h5H2,1-4H3
InChIKey
DIXLGKHMRAJXCZ-UHFFFAOYSA-N
Compound name
1-bromo-4-(chloromethyl)-2,3,5,6-tetramethylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

259.99673 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.00401 145.5
[M+Na]+ 282.98595 160.8
[M-H]- 258.98945 152.8
[M+NH4]+ 278.03055 168.4
[M+K]+ 298.95989 147.4
[M+H-H2O]+ 242.99399 147.2
[M+HCOO]- 304.99493 162.5
[M+CH3COO]- 319.01058 196.6
[M+Na-2H]- 280.97140 150.2
[M]+ 259.99618 168.2
[M]- 259.99728 168.2
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

No patent data available for this compound.