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

8
Patents

221.11642 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.123696 149.8
[M+Na]+ 244.105638 159.6
[M-H]- 220.109144 150.5
[M+NH4]+ 239.150243 165.6
[M+K]+ 260.079578 158.3
[M+H-H2O]+ 204.113680 136.0
[M+HCOO]- 266.114621 166.3
[M+CH3COO]- 280.130271 200.7
[M+Na-2H]- 242.091086 152.5
[M]+ 221.11587142 147.9
[M]- 221.11696858 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