CID 784155

1-(propan-2-yl)-1h-pyrazole-4-carboxylic acid

Structural Information

Molecular Formula
C7H10N2O2
SMILES
CC(C)N1C=C(C=N1)C(=O)O
InChI
InChI=1S/C7H10N2O2/c1-5(2)9-4-6(3-8-9)7(10)11/h3-5H,1-2H3,(H,10,11)
InChIKey
VGEBYDKBJHWBGS-UHFFFAOYSA-N
Compound name
1-propan-2-ylpyrazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

109
Patents

154.07423 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 155.08151 131.4
[M+Na]+ 177.06345 139.8
[M-H]- 153.06695 131.4
[M+NH4]+ 172.10805 150.9
[M+K]+ 193.03739 138.9
[M+H-H2O]+ 137.07149 124.9
[M+HCOO]- 199.07243 151.9
[M+CH3COO]- 213.08808 174.1
[M+Na-2H]- 175.04890 134.6
[M]+ 154.07368 131.7
[M]- 154.07478 131.7
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