CID 506105

Chembl423882

Structural Information

Molecular Formula
C10H14N6O2
SMILES
C1=C(C=C(C=C1C(=O)O)N=C(N)N)CN=C(N)N
InChI
InChI=1S/C10H14N6O2/c11-9(12)15-4-5-1-6(8(17)18)3-7(2-5)16-10(13)14/h1-3H,4H2,(H,17,18)(H4,11,12,15)(H4,13,14,16)
InChIKey
FUGZDEPJYSNRBI-UHFFFAOYSA-N
Compound name
3-(diaminomethylideneamino)-5-[(diaminomethylideneamino)methyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

15
Patents

250.11783 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.12511 154.9
[M+Na]+ 273.10705 159.1
[M-H]- 249.11055 158.4
[M+NH4]+ 268.15165 169.5
[M+K]+ 289.08099 158.1
[M+H-H2O]+ 233.11509 146.4
[M+HCOO]- 295.11603 181.9
[M+CH3COO]- 309.13168 211.7
[M+Na-2H]- 271.09250 155.6
[M]+ 250.11728 148.0
[M]- 250.11838 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.