CID 61266706

1-cyclopentyl-5-propyl-1h-pyrazole-4-carboxylic acid

Structural Information

Molecular Formula
C12H18N2O2
SMILES
CCCC1=C(C=NN1C2CCCC2)C(=O)O
InChI
InChI=1S/C12H18N2O2/c1-2-5-11-10(12(15)16)8-13-14(11)9-6-3-4-7-9/h8-9H,2-7H2,1H3,(H,15,16)
InChIKey
VMDGPYPRHMXODT-UHFFFAOYSA-N
Compound name
1-cyclopentyl-5-propylpyrazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

222.13683 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.144106 152.3
[M+Na]+ 245.126048 158.6
[M-H]- 221.129554 154.9
[M+NH4]+ 240.170653 170.6
[M+K]+ 261.099988 156.3
[M+H-H2O]+ 205.134090 144.8
[M+HCOO]- 267.135031 171.4
[M+CH3COO]- 281.150681 186.1
[M+Na-2H]- 243.111496 151.2
[M]+ 222.13628142 150.8
[M]- 222.13737858 150.8
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

No patent data available for this compound.