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

21
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

literature stripe

Patent stripe

patents stripe