CID 122240640

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

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]+ 207.112806 147.1
[M+Na]+ 229.094748 156.8
[M-H]- 205.098254 146.4
[M+NH4]+ 224.139353 163.0
[M+K]+ 245.068688 154.5
[M+H-H2O]+ 189.102790 133.7
[M+HCOO]- 251.103731 161.4
[M+CH3COO]- 265.119381 192.9
[M+Na-2H]- 227.080196 149.6
[M]+ 206.10498142 144.0
[M]- 206.10607858 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.