CID 28532236

1-benzyl-5-ethyl-1h-pyrazole-4-carboxylic acid

Structural Information

Molecular Formula
C13H14N2O2
SMILES
CCC1=C(C=NN1CC2=CC=CC=C2)C(=O)O
InChI
InChI=1S/C13H14N2O2/c1-2-12-11(13(16)17)8-14-15(12)9-10-6-4-3-5-7-10/h3-8H,2,9H2,1H3,(H,16,17)
InChIKey
OGSXKBZCTOTDTQ-UHFFFAOYSA-N
Compound name
1-benzyl-5-ethylpyrazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

230.10553 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.11281 151.3
[M+Na]+ 253.09475 159.6
[M-H]- 229.09825 154.5
[M+NH4]+ 248.13935 167.7
[M+K]+ 269.06869 155.9
[M+H-H2O]+ 213.10279 143.3
[M+HCOO]- 275.10373 172.3
[M+CH3COO]- 289.11938 188.0
[M+Na-2H]- 251.08020 154.3
[M]+ 230.10498 152.3
[M]- 230.10608 152.3
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