CID 5465900

Nsc667266

Structural Information

Molecular Formula
C17H11NO7
SMILES
C1=CC(=CC=C1C2=C(C3=C(C=C(C=C3)O)OC2=O)CC(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C17H11NO7/c19-11-5-6-12-13(8-15(20)21)16(17(22)25-14(12)7-11)9-1-3-10(4-2-9)18(23)24/h1-7,19H,8H2,(H,20,21)
InChIKey
MAKZJFIXUTYOHC-UHFFFAOYSA-N
Compound name
2-[7-hydroxy-3-(4-nitrophenyl)-2-oxochromen-4-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

341.05356 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.06084 172.2
[M+Na]+ 364.04278 179.7
[M-H]- 340.04628 178.8
[M+NH4]+ 359.08738 182.6
[M+K]+ 380.01672 173.2
[M+H-H2O]+ 324.05082 168.4
[M+HCOO]- 386.05176 192.2
[M+CH3COO]- 400.06741 201.5
[M+Na-2H]- 362.02823 178.9
[M]+ 341.05301 173.7
[M]- 341.05411 173.7
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.