CID 40119

Doxantrazole

Structural Information

Molecular Formula

C₁₄H₈N₄O₃S

SMILES

C1=CC=C2C(=C1)C(=O)C3=C(S2(=O)=O)C=C(C=C3)C4=NNN=N4

InChI

InChI=1S/C14H8N4O3S/c19-13-9-3-1-2-4-11(9)22(20,21)12-7-8(5-6-10(12)13)14-15-17-18-16-14/h1-7H,(H,15,16,17,18)

InChIKey

VIDCTSLIEZMQRF-UHFFFAOYSA-N

Compound name

10,10-dioxo-3-(2H-tetrazol-5-yl)thioxanthen-9-one

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 84
References: 73
Patents: 312.0317 Da
Monoisotopic Mass: 1.4
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]+	313.03898	167.6
[M+Na]+	335.02092	182.9
[M+NH4]+	330.06552	175.9
[M+K]+	350.99486	174.2
[M-H]-	311.02442	169.3
[M+Na-2H]-	333.00637	175.1
[M]+	312.03115	170.8
[M]-	312.03225	170.8

Literature stripe

literature stripe

Patent stripe

patents stripe