CID 43543003

3-(5-amino-3-tert-butyl-1h-pyrazol-1-yl)benzonitrile

Structural Information

Molecular Formula
C14H16N4
SMILES
CC(C)(C)C1=NN(C(=C1)N)C2=CC=CC(=C2)C#N
InChI
InChI=1S/C14H16N4/c1-14(2,3)12-8-13(16)18(17-12)11-6-4-5-10(7-11)9-15/h4-8H,16H2,1-3H3
InChIKey
PLBIIYNGXZDKGO-UHFFFAOYSA-N
Compound name
3-(5-amino-3-tert-butylpyrazol-1-yl)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

240.1375 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.14478 160.9
[M+Na]+ 263.12672 171.1
[M-H]- 239.13022 163.5
[M+NH4]+ 258.17132 175.3
[M+K]+ 279.10066 166.3
[M+H-H2O]+ 223.13476 145.8
[M+HCOO]- 285.13570 178.2
[M+CH3COO]- 299.15135 206.6
[M+Na-2H]- 261.11217 163.4
[M]+ 240.13695 154.9
[M]- 240.13805 154.9
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