CID 11974609

2,6-dibromonaphthalene-1,4,5,8-tetracarboxylic dianhydride

Structural Information

Molecular Formula
C14H2Br2O6
SMILES
C1=C2C3=C4C(=CC(=C3C(=O)OC2=O)Br)C(=O)OC(=O)C4=C1Br
InChI
InChI=1S/C14H2Br2O6/c15-5-1-3-7-8-4(12(18)22-13(19)9(5)8)2-6(16)10(7)14(20)21-11(3)17/h1-2H
InChIKey
FEDCHNPLDKDTNS-UHFFFAOYSA-N
Compound name
2,9-dibromo-6,13-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

141
Patents

423.8218 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.82908 160.9
[M+Na]+ 446.81102 172.0
[M-H]- 422.81452 169.6
[M+NH4]+ 441.85562 176.3
[M+K]+ 462.78496 161.2
[M+H-H2O]+ 406.81906 167.9
[M+HCOO]- 468.82000 170.3
[M+CH3COO]- 482.83565 173.8
[M+Na-2H]- 444.79647 168.3
[M]+ 423.82125 198.4
[M]- 423.82235 198.4
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