CID 183571

122609-00-1

Structural Information

Molecular Formula
C8H12N2O2
SMILES
CCCCOC(=O)C1=CC=NN1
InChI
InChI=1S/C8H12N2O2/c1-2-3-6-12-8(11)7-4-5-9-10-7/h4-5H,2-3,6H2,1H3,(H,9,10)
InChIKey
QFFIYHQSONBHJM-UHFFFAOYSA-N
Compound name
butyl 1H-pyrazole-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

168.08987 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.09715 136.5
[M+Na]+ 191.07909 143.8
[M-H]- 167.08259 135.9
[M+NH4]+ 186.12369 155.3
[M+K]+ 207.05303 142.3
[M+H-H2O]+ 151.08713 129.4
[M+HCOO]- 213.08807 157.7
[M+CH3COO]- 227.10372 174.4
[M+Na-2H]- 189.06454 141.0
[M]+ 168.08932 137.3
[M]- 168.09042 137.3
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

patents stripe