CID 3065480

108132-87-2

Structural Information

Molecular Formula
C12H15N3O4
SMILES
CN1C(=NNC1=O)C2=CC(=C(C(=C2)OC)OC)OC
InChI
InChI=1S/C12H15N3O4/c1-15-11(13-14-12(15)16)7-5-8(17-2)10(19-4)9(6-7)18-3/h5-6H,1-4H3,(H,14,16)
InChIKey
ISVCVVRMSUDQDO-UHFFFAOYSA-N
Compound name
4-methyl-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

265.10626 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.11354 157.0
[M+Na]+ 288.09548 168.3
[M-H]- 264.09898 160.0
[M+NH4]+ 283.14008 171.4
[M+K]+ 304.06942 165.4
[M+H-H2O]+ 248.10352 148.7
[M+HCOO]- 310.10446 178.2
[M+CH3COO]- 324.12011 195.1
[M+Na-2H]- 286.08093 159.5
[M]+ 265.10571 162.8
[M]- 265.10681 162.8
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.