CID 3065481

108132-88-3

Structural Information

Molecular Formula
C10H9N3O3
SMILES
CN1C(=NNC1=O)C2=CC3=C(C=C2)OCO3
InChI
InChI=1S/C10H9N3O3/c1-13-9(11-12-10(13)14)6-2-3-7-8(4-6)16-5-15-7/h2-4H,5H2,1H3,(H,12,14)
InChIKey
QWYJYHUAIBWZQX-UHFFFAOYSA-N
Compound name
3-(1,3-benzodioxol-5-yl)-4-methyl-1H-1,2,4-triazol-5-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

219.06439 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.07167 143.8
[M+Na]+ 242.05361 155.0
[M-H]- 218.05711 148.6
[M+NH4]+ 237.09821 159.6
[M+K]+ 258.02755 153.6
[M+H-H2O]+ 202.06165 136.9
[M+HCOO]- 264.06259 162.9
[M+CH3COO]- 278.07824 157.3
[M+Na-2H]- 240.03906 148.5
[M]+ 219.06384 146.2
[M]- 219.06494 146.2
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.