CID 60925757

1-(3-methoxypropyl)-1h-pyrazole-4-carboxylic acid

Structural Information

Molecular Formula
C8H12N2O3
SMILES
COCCCN1C=C(C=N1)C(=O)O
InChI
InChI=1S/C8H12N2O3/c1-13-4-2-3-10-6-7(5-9-10)8(11)12/h5-6H,2-4H2,1H3,(H,11,12)
InChIKey
IAJAJDJZGGZFFQ-UHFFFAOYSA-N
Compound name
1-(3-methoxypropyl)pyrazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

184.0848 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.092076 138.5
[M+Na]+ 207.074018 146.5
[M-H]- 183.077524 138.2
[M+NH4]+ 202.118623 156.8
[M+K]+ 223.047958 145.5
[M+H-H2O]+ 167.082060 131.5
[M+HCOO]- 229.083001 159.8
[M+CH3COO]- 243.098651 178.3
[M+Na-2H]- 205.059466 142.4
[M]+ 184.08425142 141.2
[M]- 184.08534858 141.2
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