CID 79871

5806-89-3

Structural Information

Molecular Formula
C9H11AsN6O3
SMILES
C1=CC(=CC=C1NC2=NC(=NC(=N2)N)N)[As](=O)(O)O
InChI
InChI=1S/C9H11AsN6O3/c11-7-14-8(12)16-9(15-7)13-6-3-1-5(2-4-6)10(17,18)19/h1-4H,(H2,17,18,19)(H5,11,12,13,14,15,16)
InChIKey
VURSAWSSSICZRY-UHFFFAOYSA-N
Compound name
[4-[(4,6-diamino-1,3,5-triazin-2-yl)amino]phenyl]arsonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

12
References

18
Patents

326.01086 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.01814 168.3
[M+Na]+ 349.00008 175.8
[M-H]- 325.00358 168.4
[M+NH4]+ 344.04468 177.5
[M+K]+ 364.97402 171.2
[M+H-H2O]+ 309.00812 158.8
[M+HCOO]- 371.00906 187.3
[M+CH3COO]- 385.02471 200.1
[M+Na-2H]- 346.98553 174.9
[M]+ 326.01031 163.9
[M]- 326.01141 163.9
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.