CID 57149578

1215780-15-6

Structural Information

Molecular Formula
C16H17N5
SMILES
CC(C#N)C1=CC(=CC(=C1)CN2C=NC=N2)C(C)(C)C#N
InChI
InChI=1S/C16H17N5/c1-12(7-17)14-4-13(8-21-11-19-10-20-21)5-15(6-14)16(2,3)9-18/h4-6,10-12H,8H2,1-3H3
InChIKey
LXXANTDQIIXQBZ-UHFFFAOYSA-N
Compound name
2-[3-(1-cyanoethyl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]-2-methylpropanenitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

279.1484 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.15568 185.0
[M+Na]+ 302.13762 193.5
[M+NH4]+ 297.18222 184.5
[M+K]+ 318.11156 184.2
[M-H]- 278.14112 174.6
[M+Na-2H]- 300.12307 184.4
[M]+ 279.14785 182.0
[M]- 279.14895 182.0
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