CID 351143

N-(2-hydroxyethyl)-3,5-dinitrobenzamide

Structural Information

Molecular Formula
C9H9N3O6
SMILES
C1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])C(=O)NCCO
InChI
InChI=1S/C9H9N3O6/c13-2-1-10-9(14)6-3-7(11(15)16)5-8(4-6)12(17)18/h3-5,13H,1-2H2,(H,10,14)
InChIKey
NILNWUDZHARBRR-UHFFFAOYSA-N
Compound name
N-(2-hydroxyethyl)-3,5-dinitrobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

9
Patents

255.04913 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.05641 150.6
[M+Na]+ 278.03835 155.2
[M-H]- 254.04185 152.9
[M+NH4]+ 273.08295 164.1
[M+K]+ 294.01229 145.7
[M+H-H2O]+ 238.04639 152.8
[M+HCOO]- 300.04733 175.5
[M+CH3COO]- 314.06298 182.3
[M+Na-2H]- 276.02380 158.4
[M]+ 255.04858 147.1
[M]- 255.04968 147.1
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

patents stripe