CID 5329062

Chembl243631

Structural Information

Molecular Formula
C10H13N5O5S
SMILES
CS(=O)(=O)NC1=C(C=C(C=C1N=C(N)N)C(=O)O)/C=N/O
InChI
InChI=1S/C10H13N5O5S/c1-21(19,20)15-8-6(4-13-18)2-5(9(16)17)3-7(8)14-10(11)12/h2-4,15,18H,1H3,(H,16,17)(H4,11,12,14)/b13-4+
InChIKey
LUPXAHRVBCUICH-YIXHJXPBSA-N
Compound name
3-(diaminomethylideneamino)-5-[(E)-hydroxyiminomethyl]-4-(methanesulfonamido)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

315.06375 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.07103 165.1
[M+Na]+ 338.05297 170.2
[M-H]- 314.05647 167.7
[M+NH4]+ 333.09757 177.3
[M+K]+ 354.02691 167.6
[M+H-H2O]+ 298.06101 156.9
[M+HCOO]- 360.06195 185.2
[M+CH3COO]- 374.07760 214.8
[M+Na-2H]- 336.03842 167.2
[M]+ 315.06320 163.8
[M]- 315.06430 163.8
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.