CID 40182

3-nitrobenzoic acid 2,3-dihydroxypropyl ester

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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 242.06592 148.7
[M+Na]+ 264.04786 153.8
[M-H]- 240.05136 149.6
[M+NH4]+ 259.09246 163.6
[M+K]+ 280.02180 148.7
[M+H-H2O]+ 224.05590 147.1
[M+HCOO]- 286.05684 170.1
[M+CH3COO]- 300.07249 179.5
[M+Na-2H]- 262.03331 153.6
[M]+ 241.05809 147.9
[M]- 241.05919 147.9
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.