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]+ 266.113536 157.0
[M+Na]+ 288.095478 168.3
[M-H]- 264.098984 160.0
[M+NH4]+ 283.140083 171.4
[M+K]+ 304.069418 165.4
[M+H-H2O]+ 248.103520 148.7
[M+HCOO]- 310.104461 178.2
[M+CH3COO]- 324.120111 195.1
[M+Na-2H]- 286.080926 159.5
[M]+ 265.10571142 162.8
[M]- 265.10680858 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.