CID 89873

3-((2-hydroxyethyl)carbamoyl)-5-nitrobenzoic acid

Structural Information

Molecular Formula
C10H10N2O6
SMILES
C1=C(C=C(C=C1C(=O)O)[N+](=O)[O-])C(=O)NCCO
InChI
InChI=1S/C10H10N2O6/c13-2-1-11-9(14)6-3-7(10(15)16)5-8(4-6)12(17)18/h3-5,13H,1-2H2,(H,11,14)(H,15,16)
InChIKey
CPXQPGXUDGWVSK-UHFFFAOYSA-N
Compound name
3-(2-hydroxyethylcarbamoyl)-5-nitrobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

254.05388 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.06116 149.7
[M+Na]+ 277.04310 155.0
[M-H]- 253.04660 150.8
[M+NH4]+ 272.08770 163.8
[M+K]+ 293.01704 149.3
[M+H-H2O]+ 237.05114 147.8
[M+HCOO]- 299.05208 172.2
[M+CH3COO]- 313.06773 184.8
[M+Na-2H]- 275.02855 154.5
[M]+ 254.05333 147.8
[M]- 254.05443 147.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.