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 152.9
[M+Na]+ 267.07402 163.0
[M-H]- 243.07752 160.2
[M+NH4]+ 262.11862 169.8
[M+K]+ 283.04796 162.5
[M+H-H2O]+ 227.08206 146.4
[M+HCOO]- 289.08300 172.9
[M+CH3COO]- 303.09865 166.5
[M+Na-2H]- 265.05947 155.8
[M]+ 244.08425 157.0
[M]- 244.08535 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.