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]+ 223.14411 152.3
[M+Na]+ 245.12605 158.6
[M-H]- 221.12955 154.9
[M+NH4]+ 240.17065 170.6
[M+K]+ 261.09999 156.3
[M+H-H2O]+ 205.13409 144.8
[M+HCOO]- 267.13503 171.4
[M+CH3COO]- 281.15068 186.1
[M+Na-2H]- 243.11150 151.2
[M]+ 222.13628 150.8
[M]- 222.13738 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.