CID 57953468

1,3-dibromo-7-tert-butylpyrene

Structural Information

Molecular Formula
C20H16Br2
SMILES
CC(C)(C)C1=CC2=C3C(=C1)C=CC4=C3C(=C(C=C4Br)Br)C=C2
InChI
InChI=1S/C20H16Br2/c1-20(2,3)13-8-11-4-6-14-16(21)10-17(22)15-7-5-12(9-13)18(11)19(14)15/h4-10H,1-3H3
InChIKey
BARYQDOQFLJABV-UHFFFAOYSA-N
Compound name
1,3-dibromo-7-tert-butylpyrene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

45
Patents

413.96188 Da
Monoisotopic Mass

8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.96916 179.2
[M+Na]+ 436.95110 190.3
[M-H]- 412.95460 187.1
[M+NH4]+ 431.99570 197.7
[M+K]+ 452.92504 175.4
[M+H-H2O]+ 396.95914 186.8
[M+HCOO]- 458.96008 190.6
[M+CH3COO]- 472.97573 191.4
[M+Na-2H]- 434.93655 186.7
[M]+ 413.96133 215.8
[M]- 413.96243 215.8
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

No patent data available for this compound.