CID 4385695

Methyl 3-(2-methylpropyl)-1h-pyrazole-5-carboxylate

Structural Information

Molecular Formula
C9H14N2O2
SMILES
CC(C)CC1=CC(=NN1)C(=O)OC
InChI
InChI=1S/C9H14N2O2/c1-6(2)4-7-5-8(11-10-7)9(12)13-3/h5-6H,4H2,1-3H3,(H,10,11)
InChIKey
IVPIXBYEPVQRDR-UHFFFAOYSA-N
Compound name
methyl 5-(2-methylpropyl)-1H-pyrazole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

182.10553 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.11281 140.9
[M+Na]+ 205.09475 148.5
[M-H]- 181.09825 140.7
[M+NH4]+ 200.13935 159.4
[M+K]+ 221.06869 147.2
[M+H-H2O]+ 165.10279 134.1
[M+HCOO]- 227.10373 160.8
[M+CH3COO]- 241.11938 179.5
[M+Na-2H]- 203.08020 143.1
[M]+ 182.10498 141.9
[M]- 182.10608 141.9
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

No patent data available for this compound.