CID 3021698

P-((dicyanomethyl)azo)benzenesulfonic acid

Structural Information

Molecular Formula
C9H6N4O3S
SMILES
C1=CC(=CC=C1N=NC(C#N)C#N)S(=O)(=O)O
InChI
InChI=1S/C9H6N4O3S/c10-5-8(6-11)13-12-7-1-3-9(4-2-7)17(14,15)16/h1-4,8H,(H,14,15,16)
InChIKey
QSGPFDOVGGBBFG-UHFFFAOYSA-N
Compound name
4-(dicyanomethyldiazenyl)benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

250.01607 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.02335 176.3
[M+Na]+ 273.00529 185.2
[M-H]- 249.00879 181.0
[M+NH4]+ 268.04989 187.5
[M+K]+ 288.97923 183.9
[M+H-H2O]+ 233.01333 160.4
[M+HCOO]- 295.01427 186.5
[M+CH3COO]- 309.02992 223.3
[M+Na-2H]- 270.99074 176.9
[M]+ 250.01552 169.8
[M]- 250.01662 169.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.