CID 50853230

950858-97-6

Structural Information

Molecular Formula
C10H16N2O2
SMILES
CC1=C(C=NN1C(C)(C)C)C(=O)OC
InChI
InChI=1S/C10H16N2O2/c1-7-8(9(13)14-5)6-11-12(7)10(2,3)4/h6H,1-5H3
InChIKey
BQOZXFDKIAJZTP-UHFFFAOYSA-N
Compound name
methyl 1-tert-butyl-5-methylpyrazole-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

29
Patents

196.12119 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.12847 144.1
[M+Na]+ 219.11041 153.4
[M-H]- 195.11391 145.8
[M+NH4]+ 214.15501 163.4
[M+K]+ 235.08435 152.7
[M+H-H2O]+ 179.11845 138.0
[M+HCOO]- 241.11939 164.6
[M+CH3COO]- 255.13504 185.1
[M+Na-2H]- 217.09586 147.7
[M]+ 196.12064 147.8
[M]- 196.12174 147.8
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