CID 3088304

Brn 5646129

Structural Information

Molecular Formula
C17H18N4O5S
SMILES
CC(=O)C1C(C(=C(NC1(C)O)SCC(=O)N)C#N)C2=CC(=CC=C2)[N+](=O)[O-]
InChI
InChI=1S/C17H18N4O5S/c1-9(22)15-14(10-4-3-5-11(6-10)21(25)26)12(7-18)16(20-17(15,2)24)27-8-13(19)23/h3-6,14-15,20,24H,8H2,1-2H3,(H2,19,23)
InChIKey
YJJOIGLTGXHVNG-UHFFFAOYSA-N
Compound name
2-[[3-acetyl-5-cyano-2-hydroxy-2-methyl-4-(3-nitrophenyl)-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

390.0998 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.10708 195.6
[M+Na]+ 413.08902 201.5
[M-H]- 389.09252 196.8
[M+NH4]+ 408.13362 203.7
[M+K]+ 429.06296 192.8
[M+H-H2O]+ 373.09706 186.3
[M+HCOO]- 435.09800 203.6
[M+CH3COO]- 449.11365 220.6
[M+Na-2H]- 411.07447 194.4
[M]+ 390.09925 187.2
[M]- 390.10035 187.2
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

No patent data available for this compound.