CID 620136

1-bromo-3,5-di-tert-butylbenzene

Structural Information

Molecular Formula
C14H21Br
SMILES
CC(C)(C)C1=CC(=CC(=C1)Br)C(C)(C)C
InChI
InChI=1S/C14H21Br/c1-13(2,3)10-7-11(14(4,5)6)9-12(15)8-10/h7-9H,1-6H3
InChIKey
BUOWTUULDKULFI-UHFFFAOYSA-N
Compound name
1-bromo-3,5-ditert-butylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

986
Patents

268.08267 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.08995 157.6
[M+Na]+ 291.07189 169.1
[M-H]- 267.07539 164.3
[M+NH4]+ 286.11649 178.9
[M+K]+ 307.04583 157.8
[M+H-H2O]+ 251.07993 158.6
[M+HCOO]- 313.08087 175.1
[M+CH3COO]- 327.09652 197.9
[M+Na-2H]- 289.05734 164.1
[M]+ 268.08212 177.4
[M]- 268.08322 177.4
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