CID 506104

Chembl132004

Structural Information

Molecular Formula
C9H12N4O2
SMILES
C1=C(C=C(C=C1C(=O)O)N)CN=C(N)N
InChI
InChI=1S/C9H12N4O2/c10-7-2-5(4-13-9(11)12)1-6(3-7)8(14)15/h1-3H,4,10H2,(H,14,15)(H4,11,12,13)
InChIKey
DOTAXENHNYOMRI-UHFFFAOYSA-N
Compound name
3-amino-5-[(diaminomethylideneamino)methyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

208.09602 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.10330 144.8
[M+Na]+ 231.08524 150.7
[M-H]- 207.08874 147.5
[M+NH4]+ 226.12984 161.6
[M+K]+ 247.05918 148.8
[M+H-H2O]+ 191.09328 137.7
[M+HCOO]- 253.09422 170.3
[M+CH3COO]- 267.10987 196.1
[M+Na-2H]- 229.07069 147.0
[M]+ 208.09547 139.5
[M]- 208.09657 139.5
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.