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

24
Patents

240.1375 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.144776 160.9
[M+Na]+ 263.126718 171.1
[M-H]- 239.130224 163.5
[M+NH4]+ 258.171323 175.3
[M+K]+ 279.100658 166.3
[M+H-H2O]+ 223.134760 145.8
[M+HCOO]- 285.135701 178.2
[M+CH3COO]- 299.151351 206.6
[M+Na-2H]- 261.112166 163.4
[M]+ 240.13695142 154.9
[M]- 240.13804858 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