CID 67027

117-70-4

Structural Information

Molecular Formula

C₁₀H₆N₂O₄S

SMILES

C1=CC=C2C(=C1)C(=CC3=C2ON=N3)S(=O)(=O)O

InChI

InChI=1S/C10H6N2O4S/c13-17(14,15)9-5-8-10(16-12-11-8)7-4-2-1-3-6(7)9/h1-5H,(H,13,14,15)

InChIKey

OIDKWKZBMQUGNQ-UHFFFAOYSA-N

Compound name

benzo[g][1,2,3]benzoxadiazole-5-sulfonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 250.00482 Da
Monoisotopic Mass: 1.2
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]+	251.01210	148.6
[M+Na]+	272.99404	161.9
[M-H]-	248.99754	152.5
[M+NH4]+	268.03864	166.0
[M+K]+	288.96798	159.0
[M+H-H2O]+	233.00208	143.3
[M+HCOO]-	295.00302	164.6
[M+CH3COO]-	309.01867	162.4
[M+Na-2H]-	270.97949	157.7
[M]+	250.00427	155.6
[M]-	250.00537	155.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe