CID 13668967

Schembl1919929

Structural Information

Molecular Formula

C₆H₆N₂O₃S

SMILES

C1=CC(=[N+]=[N-])C=CC1S(=O)(=O)O

InChI

InChI=1S/C6H6N2O3S/c7-8-5-1-3-6(4-2-5)12(9,10)11/h1-4,6H,(H,9,10,11)

InChIKey

WAFZRGBUSMNXEZ-UHFFFAOYSA-N

Compound name

4-diazocyclohexa-2,5-diene-1-sulfonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 47
Patents: 186.00992 Da
Monoisotopic Mass: -0.1
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]+	187.017196	132.8
[M+Na]+	208.999138	140.4
[M-H]-	185.002644	136.8
[M+NH4]+	204.043743	151.8
[M+K]+	224.973078	132.7
[M+H-H2O]+	169.007180	131.8
[M+HCOO]-	231.008121	153.7
[M+CH3COO]-	245.023771	171.4
[M+Na-2H]-	206.984586	141.2
[M]+	186.00937142	129.3
[M]-	186.01046858	129.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe