CID 23046242

2-[3-(1-cyano-1-methylethyl)-5-[(4h-1,2,4-triazol-4-yl)methyl]phenyl]-2-methylpropanenitrile

Structural Information

Molecular Formula
C17H19N5
SMILES
CC(C)(C#N)C1=CC(=CC(=C1)CN2C=NN=C2)C(C)(C)C#N
InChI
InChI=1S/C17H19N5/c1-16(2,9-18)14-5-13(8-22-11-20-21-12-22)6-15(7-14)17(3,4)10-19/h5-7,11-12H,8H2,1-4H3
InChIKey
UHMBCUNKPNNBSD-UHFFFAOYSA-N
Compound name
2-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-4-ylmethyl)phenyl]-2-methylpropanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

43
Patents

293.16403 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.171306 179.7
[M+Na]+ 316.153248 187.8
[M-H]- 292.156754 180.1
[M+NH4]+ 311.197853 187.2
[M+K]+ 332.127188 183.4
[M+H-H2O]+ 276.161290 160.8
[M+HCOO]- 338.162231 186.7
[M+CH3COO]- 352.177881 229.0
[M+Na-2H]- 314.138696 179.7
[M]+ 293.16348142 171.5
[M]- 293.16457858 171.5
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