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
1-(4-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazole-5-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]+ 357.063676 180.3
[M+Na]+ 379.045618 189.4
[M-H]- 355.049124 188.6
[M+NH4]+ 374.090223 190.1
[M+K]+ 395.019558 185.7
[M+H-H2O]+ 339.053660 171.3
[M+HCOO]- 401.054601 191.3
[M+CH3COO]- 415.070251 190.7
[M+Na-2H]- 377.031066 182.6
[M]+ 356.05585142 183.4
[M]- 356.05694858 183.4
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.