CID 11045

2508-19-2

Structural Information

Molecular Formula

C₆H₃N₃O₉S

SMILES

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

InChI

InChI=1S/C6H3N3O9S/c10-7(11)3-1-4(8(12)13)6(19(16,17)18)5(2-3)9(14)15/h1-2H,(H,16,17,18)

InChIKey

NHJVRSWLHSJWIN-UHFFFAOYSA-N

Compound name

2,4,6-trinitrobenzenesulfonic acid

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 2972
References: 32900
Patents: 292.959 Da
Monoisotopic Mass: 0.2
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]+	293.96628	154.9
[M+Na]+	315.94822	161.4
[M+NH4]+	310.99282	164.6
[M+K]+	331.92216	172.5
[M-H]-	291.95172	152.8
[M+Na-2H]-	313.93367	155.3
[M]+	292.95845	157.8
[M]-	292.95955	157.8

Literature stripe

literature stripe

Patent stripe

patents stripe