CID 371870

Nsc646393

Structural Information

Molecular Formula

C₁₁H₁₄N₄O₇

SMILES

C1=C(C(=CC(=C1N(CCO)CCO)[N+](=O)[O-])[N+](=O)[O-])C(=O)N

InChI

InChI=1S/C11H14N4O7/c12-11(18)7-5-9(13(1-3-16)2-4-17)10(15(21)22)6-8(7)14(19)20/h5-6,16-17H,1-4H2,(H2,12,18)

InChIKey

PSYZNANYYIHBSV-UHFFFAOYSA-N

Compound name

5-[bis(2-hydroxyethyl)amino]-2,4-dinitrobenzamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 4
Patents: 314.08624 Da
Monoisotopic Mass: -0.8
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]+	315.09352	163.1
[M+Na]+	337.07546	166.0
[M-H]-	313.07896	199.1
[M+NH4]+	332.12006	197.1
[M+K]+	353.04940	157.1
[M+H-H2O]+	297.08350	164.3
[M+HCOO]-	359.08444	205.4
[M+CH3COO]-	373.10009	197.1
[M+Na-2H]-	335.06091	168.3
[M]+	314.08569	181.7
[M]-	314.08679	181.7

Literature stripe

literature stripe

Patent stripe

patents stripe