CID 69122

Nitroterephthalic acid

Structural Information

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

2D Structure

compound 2d structure
2
Annotation Hits

10
References

2751
Patents

211.01169 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.01897 136.8
[M+Na]+ 234.00091 144.0
[M-H]- 210.00441 138.4
[M+NH4]+ 229.04551 153.0
[M+K]+ 249.97485 138.7
[M+H-H2O]+ 194.00895 136.0
[M+HCOO]- 256.00989 159.1
[M+CH3COO]- 270.02554 174.4
[M+Na-2H]- 231.98636 142.2
[M]+ 211.01114 135.2
[M]- 211.01224 135.2
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