CID 80819

N-(amidinoamidino)sulfanilic acid

Structural Information

Molecular Formula
C8H11N5O3S
SMILES
C1=CC(=CC=C1N=C(N)N=C(N)N)S(=O)(=O)O
InChI
InChI=1S/C8H11N5O3S/c9-7(10)13-8(11)12-5-1-3-6(4-2-5)17(14,15)16/h1-4H,(H,14,15,16)(H6,9,10,11,12,13)
InChIKey
MURZSIQUBHOHPQ-UHFFFAOYSA-N
Compound name
4-[[amino-(diaminomethylideneamino)methylidene]amino]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

40
Patents

257.05826 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.06554 151.9
[M+Na]+ 280.04748 157.2
[M-H]- 256.05098 155.3
[M+NH4]+ 275.09208 166.9
[M+K]+ 296.02142 154.6
[M+H-H2O]+ 240.05552 144.0
[M+HCOO]- 302.05646 173.2
[M+CH3COO]- 316.07211 203.1
[M+Na-2H]- 278.03293 155.1
[M]+ 257.05771 148.0
[M]- 257.05881 148.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe