CID 45382264

1093193-29-3

Structural Information

Molecular Formula
C10H12N2O2
SMILES
CC(C)(C)OC(=O)N1C=C(C=N1)C#C
InChI
InChI=1S/C10H12N2O2/c1-5-8-6-11-12(7-8)9(13)14-10(2,3)4/h1,6-7H,2-4H3
InChIKey
CJMALPDNJCWQAQ-UHFFFAOYSA-N
Compound name
tert-butyl 4-ethynylpyrazole-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

192.08987 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.097146 143.4
[M+Na]+ 215.079088 153.6
[M-H]- 191.082594 142.9
[M+NH4]+ 210.123693 159.9
[M+K]+ 231.053028 151.5
[M+H-H2O]+ 175.087130 130.3
[M+HCOO]- 237.088071 158.1
[M+CH3COO]- 251.103721 189.6
[M+Na-2H]- 213.064536 146.4
[M]+ 192.08932142 139.9
[M]- 192.09041858 139.9
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