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

35
Patents

293.16403 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.17131 179.7
[M+Na]+ 316.15325 187.8
[M-H]- 292.15675 180.1
[M+NH4]+ 311.19785 187.2
[M+K]+ 332.12719 183.4
[M+H-H2O]+ 276.16129 160.8
[M+HCOO]- 338.16223 186.7
[M+CH3COO]- 352.17788 229.0
[M+Na-2H]- 314.13870 179.7
[M]+ 293.16348 171.5
[M]- 293.16458 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