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]+ 382.121996 201.8
[M+Na]+ 404.103938 208.8
[M-H]- 380.107444 206.9
[M+NH4]+ 399.148543 214.0
[M+K]+ 420.077878 202.0
[M+H-H2O]+ 364.111980 188.1
[M+HCOO]- 426.112921 212.8
[M+CH3COO]- 440.128571 229.2
[M+Na-2H]- 402.089386 197.7
[M]+ 381.11417142 195.9
[M]- 381.11526858 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.