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]+ 185.09208 138.5
[M+Na]+ 207.07402 146.5
[M-H]- 183.07752 138.2
[M+NH4]+ 202.11862 156.8
[M+K]+ 223.04796 145.5
[M+H-H2O]+ 167.08206 131.5
[M+HCOO]- 229.08300 159.8
[M+CH3COO]- 243.09865 178.3
[M+Na-2H]- 205.05947 142.4
[M]+ 184.08425 141.2
[M]- 184.08535 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