CID 3411477

5-(4-carboxy-2-nitrophenoxy)isophthalic acid

Structural Information

Molecular Formula
C15H9NO9
SMILES
C1=CC(=C(C=C1C(=O)O)[N+](=O)[O-])OC2=CC(=CC(=C2)C(=O)O)C(=O)O
InChI
InChI=1S/C15H9NO9/c17-13(18)7-1-2-12(11(6-7)16(23)24)25-10-4-8(14(19)20)3-9(5-10)15(21)22/h1-6H,(H,17,18)(H,19,20)(H,21,22)
InChIKey
MKKODOYJRMAENI-UHFFFAOYSA-N
Compound name
5-(4-carboxy-2-nitrophenoxy)benzene-1,3-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

96
Patents

347.02774 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.03502 168.2
[M+Na]+ 370.01696 173.2
[M-H]- 346.02046 171.5
[M+NH4]+ 365.06156 177.3
[M+K]+ 385.99090 167.8
[M+H-H2O]+ 330.02500 165.0
[M+HCOO]- 392.02594 187.3
[M+CH3COO]- 406.04159 198.7
[M+Na-2H]- 368.00241 170.6
[M]+ 347.02719 168.1
[M]- 347.02829 168.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe