CID 199007

3611-66-3

Structural Information

Molecular Formula
C15H11NO4
SMILES
C1=CC=C2C(=C1)C=C(O2)C(C3=CC=C(C=C3)[N+](=O)[O-])O
InChI
InChI=1S/C15H11NO4/c17-15(10-5-7-12(8-6-10)16(18)19)14-9-11-3-1-2-4-13(11)20-14/h1-9,15,17H
InChIKey
VPVXOXQYVCWECX-UHFFFAOYSA-N
Compound name
1-benzofuran-2-yl-(4-nitrophenyl)methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

269.06882 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.076096 157.0
[M+Na]+ 292.058038 164.4
[M-H]- 268.061544 164.8
[M+NH4]+ 287.102643 172.9
[M+K]+ 308.031978 157.8
[M+H-H2O]+ 252.066080 154.7
[M+HCOO]- 314.067021 180.9
[M+CH3COO]- 328.082671 188.5
[M+Na-2H]- 290.043486 165.0
[M]+ 269.06827142 157.9
[M]- 269.06936858 157.9
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

patents stripe