CID 394574

Nsc698143

Structural Information

Molecular Formula
C16H12N2O10
SMILES
C1=CC(=C(C(=C1)OCCOC2=CC=CC(=C2[N+](=O)[O-])C(=O)O)[N+](=O)[O-])C(=O)O
InChI
InChI=1S/C16H12N2O10/c19-15(20)9-3-1-5-11(13(9)17(23)24)27-7-8-28-12-6-2-4-10(16(21)22)14(12)18(25)26/h1-6H,7-8H2,(H,19,20)(H,21,22)
InChIKey
QCSFGGAFPLSXQV-UHFFFAOYSA-N
Compound name
3-[2-(3-carboxy-2-nitrophenoxy)ethoxy]-2-nitrobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

392.0492 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.05648 182.2
[M+Na]+ 415.03842 184.9
[M-H]- 391.04192 186.1
[M+NH4]+ 410.08302 182.0
[M+K]+ 431.01236 175.7
[M+H-H2O]+ 375.04646 182.0
[M+HCOO]- 437.04740 193.8
[M+CH3COO]- 451.06305 203.1
[M+Na-2H]- 413.02387 187.4
[M]+ 392.04865 182.0
[M]- 392.04975 182.0
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.