PubChemLite - Picric acid (C6H3N3O7)

Structural Information

Molecular Formula

C₆H₃N₃O₇

SMILES

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

InChI

InChI=1S/C6H3N3O7/c10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h1-2,10H

InChIKey

OXNIZHLAWKMVMX-UHFFFAOYSA-N

Compound name

2,4,6-trinitrophenol

Related CIDs

2D Structure

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]+	230.00438	145.7
[M+Na]+	251.98632	151.4
[M-H]-	227.98982	172.1
[M+NH4]+	247.03092	174.4
[M+K]+	267.96026	138.5
[M+H-H2O]+	211.99436	152.2
[M+HCOO]-	273.99530	189.8
[M+CH3COO]-	288.01095	173.4
[M+Na-2H]-	249.97177	155.5
[M]+	228.99655	161.6
[M]-	228.99765	161.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

230.00438

145.7

[M+Na]+

251.98632

151.4

[M-H]-

227.98982

172.1

[M+NH4]+

247.03092

174.4

[M+K]+

267.96026

138.5

[M+H-H2O]+

211.99436

152.2

[M+HCOO]-

273.99530

189.8

[M+CH3COO]-

288.01095

173.4

[M+Na-2H]-

249.97177

155.5

[M]+

228.99655

161.6

[M]-

228.99765

161.6

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Picric acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe