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]+ 342.060836 172.2
[M+Na]+ 364.042778 179.7
[M-H]- 340.046284 178.8
[M+NH4]+ 359.087383 182.6
[M+K]+ 380.016718 173.2
[M+H-H2O]+ 324.050820 168.4
[M+HCOO]- 386.051761 192.2
[M+CH3COO]- 400.067411 201.5
[M+Na-2H]- 362.028226 178.9
[M]+ 341.05301142 173.7
[M]- 341.05410858 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.