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

0
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

literature stripe

Patent stripe

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