CID 163677

98477-12-4

Structural Information

Molecular Formula
C11H15N3O2
SMILES
CCOC(=O)C1=C(N(N=C1)C(C)(C)C)C#N
InChI
InChI=1S/C11H15N3O2/c1-5-16-10(15)8-7-13-14(9(8)6-12)11(2,3)4/h7H,5H2,1-4H3
InChIKey
LAGPFWNCTYDVGM-UHFFFAOYSA-N
Compound name
ethyl 1-tert-butyl-5-cyanopyrazole-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

221.11642 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.12370 149.8
[M+Na]+ 244.10564 159.6
[M-H]- 220.10914 150.5
[M+NH4]+ 239.15024 165.6
[M+K]+ 260.07958 158.3
[M+H-H2O]+ 204.11368 136.0
[M+HCOO]- 266.11462 166.3
[M+CH3COO]- 280.13027 200.7
[M+Na-2H]- 242.09109 152.5
[M]+ 221.11587 147.9
[M]- 221.11697 147.9
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