CID 2743509

83405-70-3

Structural Information

Molecular Formula
C10H16N2O2
SMILES
CCOC(=O)C1=NNC(=C1)C(C)(C)C
InChI
InChI=1S/C10H16N2O2/c1-5-14-9(13)7-6-8(12-11-7)10(2,3)4/h6H,5H2,1-4H3,(H,11,12)
InChIKey
RCXMILPYEKVQLB-UHFFFAOYSA-N
Compound name
ethyl 5-tert-butyl-1H-pyrazole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

262
Patents

196.12119 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.12847 145.8
[M+Na]+ 219.11041 153.8
[M-H]- 195.11391 145.8
[M+NH4]+ 214.15501 164.1
[M+K]+ 235.08435 152.2
[M+H-H2O]+ 179.11845 139.6
[M+HCOO]- 241.11939 164.8
[M+CH3COO]- 255.13504 181.2
[M+Na-2H]- 217.09586 149.5
[M]+ 196.12064 147.2
[M]- 196.12174 147.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe