CID 506092

Chembl128311

Structural Information

Molecular Formula
C9H12N4O4S
SMILES
CS(=O)(=O)NC1=C(C=C(C=C1)C(=O)O)N=C(N)N
InChI
InChI=1S/C9H12N4O4S/c1-18(16,17)13-6-3-2-5(8(14)15)4-7(6)12-9(10)11/h2-4,13H,1H3,(H,14,15)(H4,10,11,12)
InChIKey
RHBSFKKSXJZFRB-UHFFFAOYSA-N
Compound name
3-(diaminomethylideneamino)-4-(methanesulfonamido)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

19
Patents

272.05792 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.06520 156.0
[M+Na]+ 295.04714 161.7
[M-H]- 271.05064 158.7
[M+NH4]+ 290.09174 170.3
[M+K]+ 311.02108 159.0
[M+H-H2O]+ 255.05518 148.5
[M+HCOO]- 317.05612 175.3
[M+CH3COO]- 331.07177 203.8
[M+Na-2H]- 293.03259 158.3
[M]+ 272.05737 154.3
[M]- 272.05847 154.3
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