CID 50896566

Tert-butyl 1h-pyrazole-4-carboxylate

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

86
Patents

168.08987 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.09715 137.2
[M+Na]+ 191.07909 145.1
[M-H]- 167.08259 137.0
[M+NH4]+ 186.12369 156.2
[M+K]+ 207.05303 144.0
[M+H-H2O]+ 151.08713 131.0
[M+HCOO]- 213.08807 156.8
[M+CH3COO]- 227.10372 174.0
[M+Na-2H]- 189.06454 142.5
[M]+ 168.08932 137.4
[M]- 168.09042 137.4
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