CID 110408

68516-49-4

Structural Information

Molecular Formula
C16H6Br2O4
SMILES
C1=CC2=C3C(=CC=C4C3=C1C(=O)C(C4=O)Br)C(=O)C(C2=O)Br
InChI
InChI=1S/C16H6Br2O4/c17-11-13(19)5-1-2-6-10-8(16(22)12(18)14(6)20)4-3-7(9(5)10)15(11)21/h1-4,11-12H
InChIKey
IRGKJPHTQIWQTD-UHFFFAOYSA-N
Compound name
2,7-dibromopyrene-1,3,6,8-tetrone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

761
Patents

419.86328 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.87056 163.2
[M+Na]+ 442.85250 174.0
[M-H]- 418.85600 170.7
[M+NH4]+ 437.89710 180.9
[M+K]+ 458.82644 160.1
[M+H-H2O]+ 402.86054 170.5
[M+HCOO]- 464.86148 173.3
[M+CH3COO]- 478.87713 175.6
[M+Na-2H]- 440.83795 168.6
[M]+ 419.86273 197.9
[M]- 419.86383 197.9
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