CID 506097

3-guanidino-4-sulfamoyl-benzoic acid

Structural Information

Molecular Formula
C8H10N4O4S
SMILES
C1=CC(=C(C=C1C(=O)O)N=C(N)N)S(=O)(=O)N
InChI
InChI=1S/C8H10N4O4S/c9-8(10)12-5-3-4(7(13)14)1-2-6(5)17(11,15)16/h1-3H,(H,13,14)(H4,9,10,12)(H2,11,15,16)
InChIKey
LJWMYHLAWOGKHN-UHFFFAOYSA-N
Compound name
3-(diaminomethylideneamino)-4-sulfamoylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

258.04227 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.04955 151.8
[M+Na]+ 281.03149 158.0
[M-H]- 257.03499 154.2
[M+NH4]+ 276.07609 166.5
[M+K]+ 297.00543 155.1
[M+H-H2O]+ 241.03953 144.6
[M+HCOO]- 303.04047 170.9
[M+CH3COO]- 317.05612 200.4
[M+Na-2H]- 279.01694 153.5
[M]+ 258.04172 148.8
[M]- 258.04282 148.8
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.