CID 87836

1-(bromomethyl)-4-(1,1-dimethylethyl)benzene

Structural Information

Molecular Formula
C11H15Br
SMILES
CC(C)(C)C1=CC=C(C=C1)CBr
InChI
InChI=1S/C11H15Br/c1-11(2,3)10-6-4-9(8-12)5-7-10/h4-7H,8H2,1-3H3
InChIKey
QZNQSIHCDAGZIA-UHFFFAOYSA-N
Compound name
1-(bromomethyl)-4-tert-butylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

2345
Patents

226.0357 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.04298 144.8
[M+Na]+ 249.02492 156.1
[M-H]- 225.02842 151.2
[M+NH4]+ 244.06952 167.2
[M+K]+ 264.99886 145.1
[M+H-H2O]+ 209.03296 145.7
[M+HCOO]- 271.03390 164.7
[M+CH3COO]- 285.04955 188.5
[M+Na-2H]- 247.01037 152.7
[M]+ 226.03515 163.8
[M]- 226.03625 163.8
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