CID 24847123

1,2,4-triazin-3-amine, 5,6-bis(4-methoxyphenyl)-n-methyl-, 1-oxide

Structural Information

Molecular Formula
C18H18N4O3
SMILES
CNC1=NC(=C([N+](=N1)[O-])C2=CC=C(C=C2)OC)C3=CC=C(C=C3)OC
InChI
InChI=1S/C18H18N4O3/c1-19-18-20-16(12-4-8-14(24-2)9-5-12)17(22(23)21-18)13-6-10-15(25-3)11-7-13/h4-11H,1-3H3,(H,19,20,21)
InChIKey
HMFYBXAKJJONFQ-UHFFFAOYSA-N
Compound name
5,6-bis(4-methoxyphenyl)-N-methyl-1-oxido-1,2,4-triazin-1-ium-3-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

338.13788 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.14516 181.0
[M+Na]+ 361.12710 188.9
[M-H]- 337.13060 186.2
[M+NH4]+ 356.17170 188.9
[M+K]+ 377.10104 178.7
[M+H-H2O]+ 321.13514 173.8
[M+HCOO]- 383.13608 201.3
[M+CH3COO]- 397.15173 205.1
[M+Na-2H]- 359.11255 188.3
[M]+ 338.13733 181.3
[M]- 338.13843 181.3
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.