CID 1183216

2-{[(2e)-2-cyano-3-(4-methoxyphenyl)-2-propenoyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

Structural Information

Molecular Formula
C20H19N3O3S
SMILES
COC1=CC=C(C=C1)/C=C(\C#N)/C(=O)NC2=C(C3=C(S2)CCCC3)C(=O)N
InChI
InChI=1S/C20H19N3O3S/c1-26-14-8-6-12(7-9-14)10-13(11-21)19(25)23-20-17(18(22)24)15-4-2-3-5-16(15)27-20/h6-10H,2-5H2,1H3,(H2,22,24)(H,23,25)/b13-10+
InChIKey
UHTNDARHGWVNCH-JLHYYAGUSA-N
Compound name
2-[[(E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

381.11472 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.12200 201.8
[M+Na]+ 404.10394 208.8
[M-H]- 380.10744 206.9
[M+NH4]+ 399.14854 214.0
[M+K]+ 420.07788 202.0
[M+H-H2O]+ 364.11198 188.1
[M+HCOO]- 426.11292 212.8
[M+CH3COO]- 440.12857 229.2
[M+Na-2H]- 402.08939 197.7
[M]+ 381.11417 195.9
[M]- 381.11527 195.9
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.