CID 343798

1-bromo-3-tert-butylbenzene

Structural Information

Molecular Formula
C10H13Br
SMILES
CC(C)(C)C1=CC(=CC=C1)Br
InChI
InChI=1S/C10H13Br/c1-10(2,3)8-5-4-6-9(11)7-8/h4-7H,1-3H3
InChIKey
FDXXHPYFJDKWJS-UHFFFAOYSA-N
Compound name
1-bromo-3-tert-butylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

958
Patents

212.02007 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.02735 138.4
[M+Na]+ 235.00929 142.7
[M+NH4]+ 230.05389 144.4
[M+K]+ 250.98323 142.0
[M-H]- 211.01279 139.6
[M+Na-2H]- 232.99474 143.2
[M]+ 212.01952 138.4
[M]- 212.02062 138.4
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