CID 3088258

5,7-dibromo-alpha-(2-nitrophenyl)-2-benzofuranmethanol

Structural Information

Molecular Formula
C15H9Br2NO4
SMILES
C1=CC=C(C(=C1)C(C2=CC3=CC(=CC(=C3O2)Br)Br)O)[N+](=O)[O-]
InChI
InChI=1S/C15H9Br2NO4/c16-9-5-8-6-13(22-15(8)11(17)7-9)14(19)10-3-1-2-4-12(10)18(20)21/h1-7,14,19H
InChIKey
KOXFBIDJEYNGFW-UHFFFAOYSA-N
Compound name
(5,7-dibromo-1-benzofuran-2-yl)-(2-nitrophenyl)methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

424.88983 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.89711 181.8
[M+Na]+ 447.87905 191.2
[M-H]- 423.88255 191.4
[M+NH4]+ 442.92365 196.5
[M+K]+ 463.85299 174.3
[M+H-H2O]+ 407.88709 191.8
[M+HCOO]- 469.88803 197.1
[M+CH3COO]- 483.90368 214.5
[M+Na-2H]- 445.86450 187.0
[M]+ 424.88928 217.6
[M]- 424.89038 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.