CID 14097645

1-(bromomethyl)-3-tert-butylbenzene

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

49
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

No literature data available for this compound.

Patent stripe

patents stripe