CID 71758654

Tert-butyl 2-(1-methyl-1h-pyrazol-4-yl)acetate

Structural Information

Molecular Formula
C10H16N2O2
SMILES
CC(C)(C)OC(=O)CC1=CN(N=C1)C
InChI
InChI=1S/C10H16N2O2/c1-10(2,3)14-9(13)5-8-6-11-12(4)7-8/h6-7H,5H2,1-4H3
InChIKey
CHYJXIWXRRCCAG-UHFFFAOYSA-N
Compound name
tert-butyl 2-(1-methylpyrazol-4-yl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

196.12119 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.128466 144.9
[M+Na]+ 219.110408 153.3
[M-H]- 195.113914 146.2
[M+NH4]+ 214.155013 163.9
[M+K]+ 235.084348 152.6
[M+H-H2O]+ 179.118450 138.4
[M+HCOO]- 241.119391 165.4
[M+CH3COO]- 255.135041 183.9
[M+Na-2H]- 217.095856 149.1
[M]+ 196.12064142 148.2
[M]- 196.12173858 148.2
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

No patent data available for this compound.