CID 3755075

Maybridge1_004780

Structural Information

Molecular Formula
C16H19N3O5S
SMILES
CCOC(=O)C1=C(SC(=C1C)C)NC=C(C#N)C(=O)NC(=O)OCC
InChI
InChI=1S/C16H19N3O5S/c1-5-23-15(21)12-9(3)10(4)25-14(12)18-8-11(7-17)13(20)19-16(22)24-6-2/h8,18H,5-6H2,1-4H3,(H,19,20,22)
InChIKey
OSSKXLNPUYLPQG-UHFFFAOYSA-N
Compound name
ethyl 2-[[2-cyano-3-(ethoxycarbonylamino)-3-oxoprop-1-enyl]amino]-4,5-dimethylthiophene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

365.10455 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.111826 193.0
[M+Na]+ 388.093768 199.4
[M-H]- 364.097274 196.3
[M+NH4]+ 383.138373 205.5
[M+K]+ 404.067708 197.8
[M+H-H2O]+ 348.101810 179.3
[M+HCOO]- 410.102751 206.6
[M+CH3COO]- 424.118401 226.5
[M+Na-2H]- 386.079216 187.5
[M]+ 365.10400142 193.2
[M]- 365.10509858 193.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.