CID 12129781

97651-06-4

Structural Information

Molecular Formula
C16H15N3O4S
SMILES
CCOC(=O)C1=C(NC(=S)C(C1C2=CC=C(C=C2)[N+](=O)[O-])C#N)C
InChI
InChI=1S/C16H15N3O4S/c1-3-23-16(20)13-9(2)18-15(24)12(8-17)14(13)10-4-6-11(7-5-10)19(21)22/h4-7,12,14H,3H2,1-2H3,(H,18,24)
InChIKey
CWAQSLGYZKJCNS-UHFFFAOYSA-N
Compound name
ethyl 3-cyano-6-methyl-4-(4-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyridine-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

345.07834 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.08562 171.1
[M+Na]+ 368.06756 182.4
[M+NH4]+ 363.11216 173.7
[M+K]+ 384.04150 174.9
[M-H]- 344.07106 166.8
[M+Na-2H]- 366.05301 172.9
[M]+ 345.07779 170.8
[M]- 345.07889 170.8
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.