CID 2909623

4-[(2-hydroxyethyl)amino]-3-nitrobenzoic acid

Structural Information

Molecular Formula
C9H10N2O5
SMILES
C1=CC(=C(C=C1C(=O)O)[N+](=O)[O-])NCCO
InChI
InChI=1S/C9H10N2O5/c12-4-3-10-7-2-1-6(9(13)14)5-8(7)11(15)16/h1-2,5,10,12H,3-4H2,(H,13,14)
InChIKey
KRTQQHYYZBCHED-UHFFFAOYSA-N
Compound name
4-(2-hydroxyethylamino)-3-nitrobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

48
Patents

226.05898 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.06626 143.5
[M+Na]+ 249.04820 149.3
[M-H]- 225.05170 144.7
[M+NH4]+ 244.09280 159.0
[M+K]+ 265.02214 143.3
[M+H-H2O]+ 209.05624 141.9
[M+HCOO]- 271.05718 167.0
[M+CH3COO]- 285.07283 180.4
[M+Na-2H]- 247.03365 149.8
[M]+ 226.05843 141.3
[M]- 226.05953 141.3
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