CID 43246415

1-phenyl-4-propoxy-1h-pyrazole-3-carboxylic acid

Structural Information

Molecular Formula
C13H14N2O3
SMILES
CCCOC1=CN(N=C1C(=O)O)C2=CC=CC=C2
InChI
InChI=1S/C13H14N2O3/c1-2-8-18-11-9-15(14-12(11)13(16)17)10-6-4-3-5-7-10/h3-7,9H,2,8H2,1H3,(H,16,17)
InChIKey
LCECDDBNGUKNLV-UHFFFAOYSA-N
Compound name
1-phenyl-4-propoxypyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

246.10045 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.107726 154.1
[M+Na]+ 269.089668 162.2
[M-H]- 245.093174 157.3
[M+NH4]+ 264.134273 169.8
[M+K]+ 285.063608 159.2
[M+H-H2O]+ 229.097710 145.9
[M+HCOO]- 291.098651 175.3
[M+CH3COO]- 305.114301 190.1
[M+Na-2H]- 267.075116 157.2
[M]+ 246.09990142 156.5
[M]- 246.10099858 156.5
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

patents stripe