CID 2129882

308295-39-8

Structural Information

Molecular Formula
C19H14BrNO7
SMILES
CCOC(=O)C1=C(OC2=CC(=C(C=C21)OC(=O)C3=CC=C(C=C3)[N+](=O)[O-])Br)C
InChI
InChI=1S/C19H14BrNO7/c1-3-26-19(23)17-10(2)27-15-9-14(20)16(8-13(15)17)28-18(22)11-4-6-12(7-5-11)21(24)25/h4-9H,3H2,1-2H3
InChIKey
IYIUNHJYGUQUKB-UHFFFAOYSA-N
Compound name
ethyl 6-bromo-2-methyl-5-(4-nitrobenzoyl)oxy-1-benzofuran-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

446.99536 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 448.00264 197.7
[M+Na]+ 469.98458 207.7
[M-H]- 445.98808 209.0
[M+NH4]+ 465.02918 211.1
[M+K]+ 485.95852 195.3
[M+H-H2O]+ 429.99262 199.7
[M+HCOO]- 491.99356 218.4
[M+CH3COO]- 506.00921 218.6
[M+Na-2H]- 467.97003 201.8
[M]+ 446.99481 222.9
[M]- 446.99591 222.9
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.