CID 3159310

3-(1h-pyrazol-1-yl)butanoic acid

Structural Information

Molecular Formula
C7H10N2O2
SMILES
CC(CC(=O)O)N1C=CC=N1
InChI
InChI=1S/C7H10N2O2/c1-6(5-7(10)11)9-4-2-3-8-9/h2-4,6H,5H2,1H3,(H,10,11)
InChIKey
LLMHIHGJTUQQRA-UHFFFAOYSA-N
Compound name
3-pyrazol-1-ylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

38
Patents

154.07423 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 155.081506 132.0
[M+Na]+ 177.063448 139.4
[M-H]- 153.066954 131.6
[M+NH4]+ 172.108053 151.2
[M+K]+ 193.037388 138.6
[M+H-H2O]+ 137.071490 125.2
[M+HCOO]- 199.072431 152.5
[M+CH3COO]- 213.088081 173.0
[M+Na-2H]- 175.048896 135.9
[M]+ 154.07368142 131.9
[M]- 154.07477858 131.9
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