CID 122240640

2098008-94-5

Structural Information

Molecular Formula
C11H14N2O2
SMILES
CC(C)(C)OC(=O)CN1C=C(C=N1)C#C
InChI
InChI=1S/C11H14N2O2/c1-5-9-6-12-13(7-9)8-10(14)15-11(2,3)4/h1,6-7H,8H2,2-4H3
InChIKey
OEMJHGUKWWMCSO-UHFFFAOYSA-N
Compound name
tert-butyl 2-(4-ethynylpyrazol-1-yl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

206.10553 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.11281 147.1
[M+Na]+ 229.09475 156.8
[M-H]- 205.09825 146.4
[M+NH4]+ 224.13935 163.0
[M+K]+ 245.06869 154.5
[M+H-H2O]+ 189.10279 133.7
[M+HCOO]- 251.10373 161.4
[M+CH3COO]- 265.11938 192.9
[M+Na-2H]- 227.08020 149.6
[M]+ 206.10498 144.0
[M]- 206.10608 144.0
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.