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

92
Patents

168.08987 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.097146 137.2
[M+Na]+ 191.079088 145.1
[M-H]- 167.082594 137.0
[M+NH4]+ 186.123693 156.2
[M+K]+ 207.053028 144.0
[M+H-H2O]+ 151.087130 131.0
[M+HCOO]- 213.088071 156.8
[M+CH3COO]- 227.103721 174.0
[M+Na-2H]- 189.064536 142.5
[M]+ 168.08932142 137.4
[M]- 168.09041858 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