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

1009
Patents

212.02007 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.027346 140.0
[M+Na]+ 235.009288 151.8
[M-H]- 211.012794 146.7
[M+NH4]+ 230.053893 163.0
[M+K]+ 250.983228 141.1
[M+H-H2O]+ 195.017330 141.1
[M+HCOO]- 257.018271 160.3
[M+CH3COO]- 271.033921 185.7
[M+Na-2H]- 232.994736 148.5
[M]+ 212.01952142 158.7
[M]- 212.02061858 158.7
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