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

5
Patents

230.10553 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.112806 151.3
[M+Na]+ 253.094748 159.6
[M-H]- 229.098254 154.5
[M+NH4]+ 248.139353 167.7
[M+K]+ 269.068688 155.9
[M+H-H2O]+ 213.102790 143.3
[M+HCOO]- 275.103731 172.3
[M+CH3COO]- 289.119381 188.0
[M+Na-2H]- 251.080196 154.3
[M]+ 230.10498142 152.3
[M]- 230.10607858 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