CID 57149578

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

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

3
Patents

279.1484 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.155676 172.6
[M+Na]+ 302.137618 180.7
[M-H]- 278.141124 172.9
[M+NH4]+ 297.182223 180.4
[M+K]+ 318.111558 176.2
[M+H-H2O]+ 262.145660 153.4
[M+HCOO]- 324.146601 180.4
[M+CH3COO]- 338.162251 227.3
[M+Na-2H]- 300.123066 172.0
[M]+ 279.14785142 164.2
[M]- 279.14894858 164.2
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