CID 1591137

302552-86-9

Structural Information

Molecular Formula
C19H17N3O2S
SMILES
C1CCC2=C(C1)C(=C(S2)NC(=O)/C(=C/C3=CC=CC=C3)/C#N)C(=O)N
InChI
InChI=1S/C19H17N3O2S/c20-11-13(10-12-6-2-1-3-7-12)18(24)22-19-16(17(21)23)14-8-4-5-9-15(14)25-19/h1-3,6-7,10H,4-5,8-9H2,(H2,21,23)(H,22,24)/b13-10+
InChIKey
KJTVGOIEVUTGIS-JLHYYAGUSA-N
Compound name
2-[[(E)-2-cyano-3-phenylprop-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

351.10416 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.11144 195.8
[M+Na]+ 374.09338 202.8
[M-H]- 350.09688 200.8
[M+NH4]+ 369.13798 209.0
[M+K]+ 390.06732 195.3
[M+H-H2O]+ 334.10142 182.1
[M+HCOO]- 396.10236 206.9
[M+CH3COO]- 410.11801 223.5
[M+Na-2H]- 372.07883 192.4
[M]+ 351.10361 188.0
[M]- 351.10471 188.0
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.