CID 478800

4-(morpholin-4-yl)-3,5-dinitrobenzoic acid

Structural Information

Molecular Formula
C11H11N3O7
SMILES
C1COCCN1C2=C(C=C(C=C2[N+](=O)[O-])C(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C11H11N3O7/c15-11(16)7-5-8(13(17)18)10(9(6-7)14(19)20)12-1-3-21-4-2-12/h5-6H,1-4H2,(H,15,16)
InChIKey
ALPZXIQZJZRDFI-UHFFFAOYSA-N
Compound name
4-morpholin-4-yl-3,5-dinitrobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

297.0597 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.06698 161.8
[M+Na]+ 320.04892 164.8
[M-H]- 296.05242 166.1
[M+NH4]+ 315.09352 170.7
[M+K]+ 336.02286 156.1
[M+H-H2O]+ 280.05696 162.3
[M+HCOO]- 342.05790 180.2
[M+CH3COO]- 356.07355 187.8
[M+Na-2H]- 318.03437 169.2
[M]+ 297.05915 156.0
[M]- 297.06025 156.0
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

No patent data available for this compound.