CID 3065475

108132-61-2

Structural Information

Molecular Formula
C13H11ClN2O3
SMILES
CC1=C(C(=NN1C(=O)C2=CC3=C(C=C2)OCO3)C)Cl
InChI
InChI=1S/C13H11ClN2O3/c1-7-12(14)8(2)16(15-7)13(17)9-3-4-10-11(5-9)19-6-18-10/h3-5H,6H2,1-2H3
InChIKey
FQNSBGQWWPBWEB-UHFFFAOYSA-N
Compound name
1,3-benzodioxol-5-yl-(4-chloro-3,5-dimethylpyrazol-1-yl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

278.0458 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.05308 161.6
[M+Na]+ 301.03502 173.2
[M-H]- 277.03852 168.9
[M+NH4]+ 296.07962 178.2
[M+K]+ 317.00896 171.0
[M+H-H2O]+ 261.04306 155.5
[M+HCOO]- 323.04400 176.6
[M+CH3COO]- 337.05965 174.9
[M+Na-2H]- 299.02047 163.0
[M]+ 278.04525 167.9
[M]- 278.04635 167.9
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.