CID 6485386

1-propyl-1h-pyrazole-4-carboxylic acid

Structural Information

Molecular Formula
C7H10N2O2
SMILES
CCCN1C=C(C=N1)C(=O)O
InChI
InChI=1S/C7H10N2O2/c1-2-3-9-5-6(4-8-9)7(10)11/h4-5H,2-3H2,1H3,(H,10,11)
InChIKey
VLQMAVVBCYNBQC-UHFFFAOYSA-N
Compound name
1-propylpyrazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

12
Patents

154.07423 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 155.08151 131.2
[M+Na]+ 177.06345 139.9
[M-H]- 153.06695 131.1
[M+NH4]+ 172.10805 150.8
[M+K]+ 193.03739 138.5
[M+H-H2O]+ 137.07149 124.6
[M+HCOO]- 199.07243 152.7
[M+CH3COO]- 213.08808 173.2
[M+Na-2H]- 175.04890 135.6
[M]+ 154.07368 132.1
[M]- 154.07478 132.1
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