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 183.6
[M+Na]+ 369.09917 191.5
[M-H]- 345.10267 183.8
[M+NH4]+ 364.14377 193.2
[M+K]+ 385.07311 186.0
[M+H-H2O]+ 329.10721 169.9
[M+HCOO]- 391.10815 190.1
[M+CH3COO]- 405.12380 218.7
[M+Na-2H]- 367.08462 181.4
[M]+ 346.10940 176.8
[M]- 346.11050 176.8
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.