CID 686254

108132-58-7

Structural Information

Molecular Formula
C13H12N2O3
SMILES
CC1=CC(=NN1C(=O)C2=CC3=C(C=C2)OCO3)C
InChI
InChI=1S/C13H12N2O3/c1-8-5-9(2)15(14-8)13(16)10-3-4-11-12(6-10)18-7-17-11/h3-6H,7H2,1-2H3
InChIKey
IXCICYVXWKMZOL-UHFFFAOYSA-N
Compound name
1,3-benzodioxol-5-yl-(3,5-dimethylpyrazol-1-yl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

244.0848 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.09208 152.0
[M+Na]+ 267.07402 165.0
[M+NH4]+ 262.11862 159.5
[M+K]+ 283.04796 164.1
[M-H]- 243.07752 156.5
[M+Na-2H]- 265.05947 156.4
[M]+ 244.08425 155.1
[M]- 244.08535 155.1
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

No patent data available for this compound.