CID 12069

5-nitroisophthalic acid

Structural Information

Molecular Formula
C8H5NO6
SMILES
C1=C(C=C(C=C1C(=O)O)[N+](=O)[O-])C(=O)O
InChI
InChI=1S/C8H5NO6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H,(H,10,11)(H,12,13)
InChIKey
NBDAHKQJXVLAID-UHFFFAOYSA-N
Compound name
5-nitrobenzene-1,3-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

41
References

2641
Patents

211.01169 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.01897 138.7
[M+Na]+ 234.00091 149.5
[M+NH4]+ 229.04551 144.0
[M+K]+ 249.97485 149.9
[M-H]- 210.00441 138.6
[M+Na-2H]- 231.98636 142.1
[M]+ 211.01114 139.6
[M]- 211.01224 139.6
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