CID 43543003

876299-39-7

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: 21
Patents: 240.1375 Da
Monoisotopic Mass: 3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	241.14478	157.9
[M+Na]+	263.12672	169.6
[M+NH4]+	258.17132	161.8
[M+K]+	279.10066	162.2
[M-H]-	239.13022	153.1
[M+Na-2H]-	261.11217	162.1
[M]+	240.13695	157.4
[M]-	240.13805	157.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe