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 185.7
[M+Na]+ 368.06756 193.4
[M-H]- 344.07106 189.0
[M+NH4]+ 363.11216 195.3
[M+K]+ 384.04150 184.3
[M+H-H2O]+ 328.07560 175.6
[M+HCOO]- 390.07654 196.0
[M+CH3COO]- 404.09219 213.2
[M+Na-2H]- 366.05301 184.5
[M]+ 345.07779 179.0
[M]- 345.07889 179.0
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.