CID 3088305

Brn 5613531

Structural Information

Molecular Formula
C16H18N4O3S
SMILES
CC(=O)C1C(C(=C(NC1(C)O)SCC(=O)N)C#N)C2=CN=CC=C2
InChI
InChI=1S/C16H18N4O3S/c1-9(21)14-13(10-4-3-5-19-7-10)11(6-17)15(20-16(14,2)23)24-8-12(18)22/h3-5,7,13-14,20,23H,8H2,1-2H3,(H2,18,22)
InChIKey
LOHPJONPZHJLQD-UHFFFAOYSA-N
Compound name
2-[(3-acetyl-5-cyano-2-hydroxy-2-methyl-4-pyridin-3-yl-3,4-dihydro-1H-pyridin-6-yl)sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

346.10995 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.11723 172.6
[M+Na]+ 369.09917 181.4
[M+NH4]+ 364.14377 175.2
[M+K]+ 385.07311 171.5
[M-H]- 345.10267 166.0
[M+Na-2H]- 367.08462 174.9
[M]+ 346.10940 171.3
[M]- 346.11050 171.3
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

No patent data available for this compound.