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

65
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

literature stripe

Patent stripe

patents stripe