CID 30830

Melarsen oxide

Structural Information

Molecular Formula
C9H9AsN6O
SMILES
C1=CC(=CC=C1NC2=NC(=NC(=N2)N)N)[As]=O
InChI
InChI=1S/C9H9AsN6O/c11-7-14-8(12)16-9(15-7)13-6-3-1-5(10-17)2-4-6/h1-4H,(H5,11,12,13,14,15,16)
InChIKey
YDKGKLBKFOIXPU-UHFFFAOYSA-N
Compound name
2-N-(4-arsorosophenyl)-1,3,5-triazine-2,4,6-triamine
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

35
References

180
Patents

292.00537 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.012646 161.2
[M+Na]+ 314.994588 169.7
[M-H]- 290.998094 163.6
[M+NH4]+ 310.039193 173.2
[M+K]+ 330.968528 164.7
[M+H-H2O]+ 275.002630 150.9
[M+HCOO]- 337.003571 184.5
[M+CH3COO]- 351.019221 199.2
[M+Na-2H]- 312.980036 167.7
[M]+ 292.00482142 158.3
[M]- 292.00591858 158.3
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