CID 45357695

246139-76-4

Structural Information

Molecular Formula
C11H14Br2
SMILES
CC(C)(C)C1=CC(=C(C=C1)CBr)Br
InChI
InChI=1S/C11H14Br2/c1-11(2,3)9-5-4-8(7-12)10(13)6-9/h4-6H,7H2,1-3H3
InChIKey
QENZHAWZLQTEIL-UHFFFAOYSA-N
Compound name
2-bromo-1-(bromomethyl)-4-tert-butylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

68
Patents

303.94623 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.95351 149.0
[M+Na]+ 326.93545 160.1
[M-H]- 302.93895 156.0
[M+NH4]+ 321.98005 168.6
[M+K]+ 342.90939 144.4
[M+H-H2O]+ 286.94349 157.5
[M+HCOO]- 348.94443 163.8
[M+CH3COO]- 362.96008 206.1
[M+Na-2H]- 324.92090 155.7
[M]+ 303.94568 183.4
[M]- 303.94678 183.4
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