CID 459168

3-[(4,6-diamino-1,3,5-triazin-2-yl)amino]benzoic acid

Structural Information

Molecular Formula
C10H10N6O2
SMILES
C1=CC(=CC(=C1)NC2=NC(=NC(=N2)N)N)C(=O)O
InChI
InChI=1S/C10H10N6O2/c11-8-14-9(12)16-10(15-8)13-6-3-1-2-5(4-6)7(17)18/h1-4H,(H,17,18)(H5,11,12,13,14,15,16)
InChIKey
TYQORCXZKCUWSV-UHFFFAOYSA-N
Compound name
3-[(4,6-diamino-1,3,5-triazin-2-yl)amino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

246.08652 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.09380 153.5
[M+Na]+ 269.07574 161.6
[M-H]- 245.07924 155.2
[M+NH4]+ 264.12034 164.6
[M+K]+ 285.04968 157.3
[M+H-H2O]+ 229.08378 144.0
[M+HCOO]- 291.08472 175.2
[M+CH3COO]- 305.10037 198.1
[M+Na-2H]- 267.06119 159.6
[M]+ 246.08597 149.6
[M]- 246.08707 149.6
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.