CID 454352

145901-82-2

Structural Information

Molecular Formula
C16H17N3O
SMILES
CCC1=C(NC(=O)C(=C1)NCC2=CC=CC=C2C#N)C
InChI
InChI=1S/C16H17N3O/c1-3-12-8-15(16(20)19-11(12)2)18-10-14-7-5-4-6-13(14)9-17/h4-8,18H,3,10H2,1-2H3,(H,19,20)
InChIKey
WLCJXOPPMUGROU-UHFFFAOYSA-N
Compound name
2-[[(5-ethyl-6-methyl-2-oxo-1H-pyridin-3-yl)amino]methyl]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

267.13718 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.14446 165.6
[M+Na]+ 290.12640 175.7
[M-H]- 266.12990 168.6
[M+NH4]+ 285.17100 178.4
[M+K]+ 306.10034 169.2
[M+H-H2O]+ 250.13444 150.9
[M+HCOO]- 312.13538 183.9
[M+CH3COO]- 326.15103 210.5
[M+Na-2H]- 288.11185 168.6
[M]+ 267.13663 160.0
[M]- 267.13773 160.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.