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]+ 247.10773 154.1
[M+Na]+ 269.08967 162.2
[M-H]- 245.09317 157.3
[M+NH4]+ 264.13427 169.8
[M+K]+ 285.06361 159.2
[M+H-H2O]+ 229.09771 145.9
[M+HCOO]- 291.09865 175.3
[M+CH3COO]- 305.11430 190.1
[M+Na-2H]- 267.07512 157.2
[M]+ 246.09990 156.5
[M]- 246.10100 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