CID 40182

2,3-dihydroxypropyl 3-nitrobenzoate

Structural Information

Molecular Formula

C₁₀H₁₁NO₆

SMILES

C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)OCC(CO)O

InChI

InChI=1S/C10H11NO6/c12-5-9(13)6-17-10(14)7-2-1-3-8(4-7)11(15)16/h1-4,9,12-13H,5-6H2

InChIKey

DEPIJCMSSIVPDJ-UHFFFAOYSA-N

Compound name

2,3-dihydroxypropyl 3-nitrobenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 241.05864 Da
Monoisotopic Mass: 0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	242.065916	148.7
[M+Na]+	264.047858	153.8
[M-H]-	240.051364	149.6
[M+NH4]+	259.092463	163.6
[M+K]+	280.021798	148.7
[M+H-H2O]+	224.055900	147.1
[M+HCOO]-	286.056841	170.1
[M+CH3COO]-	300.072491	179.5
[M+Na-2H]-	262.033306	153.6
[M]+	241.05809142	147.9
[M]-	241.05918858	147.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.