CID 3864220

618383-02-1

Structural Information

Molecular Formula
C18H13ClN2O4
SMILES
C1COC2=C(O1)C=CC(=C2)C3=NN(C(=C3)C(=O)O)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C18H13ClN2O4/c19-12-2-4-13(5-3-12)21-15(18(22)23)10-14(20-21)11-1-6-16-17(9-11)25-8-7-24-16/h1-6,9-10H,7-8H2,(H,22,23)
InChIKey
CYBGMRJXLVYSKR-UHFFFAOYSA-N
Compound name
2-(4-chlorophenyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

356.0564 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.06368 179.3
[M+Na]+ 379.04562 195.4
[M+NH4]+ 374.09022 186.7
[M+K]+ 395.01956 190.6
[M-H]- 355.04912 186.4
[M+Na-2H]- 377.03107 186.0
[M]+ 356.05585 184.0
[M]- 356.05695 184.0
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.