CID 1185853

308295-38-7

Structural Information

Molecular Formula
C18H12BrNO7
SMILES
CC1=C(C2=CC(=C(C=C2O1)Br)OC(=O)C3=CC=C(C=C3)[N+](=O)[O-])C(=O)OC
InChI
InChI=1S/C18H12BrNO7/c1-9-16(18(22)25-2)12-7-15(13(19)8-14(12)26-9)27-17(21)10-3-5-11(6-4-10)20(23)24/h3-8H,1-2H3
InChIKey
HNIDQBZKPWKGRD-UHFFFAOYSA-N
Compound name
methyl 6-bromo-2-methyl-5-(4-nitrobenzoyl)oxy-1-benzofuran-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

432.9797 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.98698 192.8
[M+Na]+ 455.96892 203.2
[M-H]- 431.97242 204.3
[M+NH4]+ 451.01352 206.7
[M+K]+ 471.94286 191.0
[M+H-H2O]+ 415.97696 195.0
[M+HCOO]- 477.97790 213.8
[M+CH3COO]- 491.99355 215.9
[M+Na-2H]- 453.95437 197.4
[M]+ 432.97915 217.7
[M]- 432.98025 217.7
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

No patent data available for this compound.