CID 676464

3-propyl-1h-pyrazole-5-carboxylic acid

Structural Information

Molecular Formula
C7H10N2O2
SMILES
CCCC1=CC(=NN1)C(=O)O
InChI
InChI=1S/C7H10N2O2/c1-2-3-5-4-6(7(10)11)9-8-5/h4H,2-3H2,1H3,(H,8,9)(H,10,11)
InChIKey
QYPSYPPSHXDFLV-UHFFFAOYSA-N
Compound name
5-propyl-1H-pyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

148
Patents

154.07423 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 155.081506 132.2
[M+Na]+ 177.063448 140.3
[M-H]- 153.066954 130.7
[M+NH4]+ 172.108053 151.0
[M+K]+ 193.037388 138.1
[M+H-H2O]+ 137.071490 125.8
[M+HCOO]- 199.072431 152.1
[M+CH3COO]- 213.088081 170.6
[M+Na-2H]- 175.048896 136.0
[M]+ 154.07368142 131.1
[M]- 154.07477858 131.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe