CID 15749156

Tert-butyl 1h-pyrazole-3-carboxylate

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

187
Patents

168.08987 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.09715 136.7
[M+Na]+ 191.07909 146.2
[M+NH4]+ 186.12369 143.0
[M+K]+ 207.05303 144.5
[M-H]- 167.08259 134.8
[M+Na-2H]- 189.06454 140.8
[M]+ 168.08932 137.2
[M]- 168.09042 137.2
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