CID 6721

Styphnic acid

Structural Information

Molecular Formula

C₆H₃N₃O₈

SMILES

C1=C(C(=C(C(=C1[N+](=O)[O-])O)[N+](=O)[O-])O)[N+](=O)[O-]

InChI

InChI=1S/C6H3N3O8/c10-5-2(7(12)13)1-3(8(14)15)6(11)4(5)9(16)17/h1,10-11H

InChIKey

IXHMHWIBCIYOAZ-UHFFFAOYSA-N

Compound name

2,4,6-trinitrobenzene-1,3-diol

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 6
References: 2621
Patents: 244.99202 Da
Monoisotopic Mass: 1.1
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]+	245.99930	144.8
[M+Na]+	267.98124	150.9
[M+NH4]+	263.02584	153.9
[M+K]+	283.95518	161.5
[M-H]-	243.98474	141.5
[M+Na-2H]-	265.96669	144.9
[M]+	244.99147	147.0
[M]-	244.99257	147.0

Literature stripe

literature stripe

Patent stripe

patents stripe