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

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 172.6
[M+Na]+ 302.13762 180.7
[M-H]- 278.14112 172.9
[M+NH4]+ 297.18222 180.4
[M+K]+ 318.11156 176.2
[M+H-H2O]+ 262.14566 153.4
[M+HCOO]- 324.14660 180.4
[M+CH3COO]- 338.16225 227.3
[M+Na-2H]- 300.12307 172.0
[M]+ 279.14785 164.2
[M]- 279.14895 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