CID 61369096

5-phenyl-1-(propan-2-yl)-1h-pyrazole-4-carboxylic acid

Structural Information

Molecular Formula
C13H14N2O2
SMILES
CC(C)N1C(=C(C=N1)C(=O)O)C2=CC=CC=C2
InChI
InChI=1S/C13H14N2O2/c1-9(2)15-12(10-6-4-3-5-7-10)11(8-14-15)13(16)17/h3-9H,1-2H3,(H,16,17)
InChIKey
WZOJXPDBRDXLHM-UHFFFAOYSA-N
Compound name
5-phenyl-1-propan-2-ylpyrazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

230.10553 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.11281 151.3
[M+Na]+ 253.09475 159.3
[M-H]- 229.09825 154.6
[M+NH4]+ 248.13935 167.6
[M+K]+ 269.06869 156.2
[M+H-H2O]+ 213.10279 143.4
[M+HCOO]- 275.10373 171.3
[M+CH3COO]- 289.11938 188.9
[M+Na-2H]- 251.08020 153.1
[M]+ 230.10498 151.7
[M]- 230.10608 151.7
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