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]+ 245.092076 152.9
[M+Na]+ 267.074018 163.0
[M-H]- 243.077524 160.2
[M+NH4]+ 262.118623 169.8
[M+K]+ 283.047958 162.5
[M+H-H2O]+ 227.082060 146.4
[M+HCOO]- 289.083001 172.9
[M+CH3COO]- 303.098651 166.5
[M+Na-2H]- 265.059466 155.8
[M]+ 244.08425142 157.0
[M]- 244.08534858 157.0
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.