CID 67513076

2-hydroxy-5-nitroterephthalic acid

Structural Information

Molecular Formula
C8H5NO7
SMILES
C1=C(C(=CC(=C1[N+](=O)[O-])C(=O)O)O)C(=O)O
InChI
InChI=1S/C8H5NO7/c10-6-2-3(7(11)12)5(9(15)16)1-4(6)8(13)14/h1-2,10H,(H,11,12)(H,13,14)
InChIKey
BNMGVPASOWQGIK-UHFFFAOYSA-N
Compound name
2-hydroxy-5-nitroterephthalic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

227.0066 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.01388 138.7
[M+Na]+ 249.99582 146.1
[M-H]- 225.99932 139.3
[M+NH4]+ 245.04042 153.7
[M+K]+ 265.96976 140.7
[M+H-H2O]+ 210.00386 138.0
[M+HCOO]- 272.00480 159.6
[M+CH3COO]- 286.02045 175.4
[M+Na-2H]- 247.98127 143.3
[M]+ 227.00605 137.0
[M]- 227.00715 137.0
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