CID 459965

Chembl335195

Structural Information

Molecular Formula
C13H12N4O4
SMILES
C1=COC(=C1)C(=O)NC2=C(C=C(C=C2)C(=O)O)N=C(N)N
InChI
InChI=1S/C13H12N4O4/c14-13(15)17-9-6-7(12(19)20)3-4-8(9)16-11(18)10-2-1-5-21-10/h1-6H,(H,16,18)(H,19,20)(H4,14,15,17)
InChIKey
DEOJDKFDDKGDFA-UHFFFAOYSA-N
Compound name
3-(diaminomethylideneamino)-4-(furan-2-carbonylamino)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

288.08585 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.09313 164.7
[M+Na]+ 311.07507 169.5
[M-H]- 287.07857 171.7
[M+NH4]+ 306.11967 178.2
[M+K]+ 327.04901 168.6
[M+H-H2O]+ 271.08311 156.2
[M+HCOO]- 333.08405 190.2
[M+CH3COO]- 347.09970 208.8
[M+Na-2H]- 309.06052 166.4
[M]+ 288.08530 162.2
[M]- 288.08640 162.2
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

No patent data available for this compound.