CID 1051884

348621-77-2

Structural Information

Molecular Formula
C19H14N2O3S
SMILES
C1CCC2=C(C1)C(=C(S2)NC(=O)C3=CC4=CC=CC=C4OC3=O)C#N
InChI
InChI=1S/C19H14N2O3S/c20-10-14-12-6-2-4-8-16(12)25-18(14)21-17(22)13-9-11-5-1-3-7-15(11)24-19(13)23/h1,3,5,7,9H,2,4,6,8H2,(H,21,22)
InChIKey
ZVDIYVQYMHKYBT-UHFFFAOYSA-N
Compound name
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-oxochromene-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

350.0725 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.07978 190.0
[M+Na]+ 373.06172 202.6
[M-H]- 349.06522 197.9
[M+NH4]+ 368.10632 204.3
[M+K]+ 389.03566 194.6
[M+H-H2O]+ 333.06976 177.0
[M+HCOO]- 395.07070 203.3
[M+CH3COO]- 409.08635 199.7
[M+Na-2H]- 371.04717 191.9
[M]+ 350.07195 188.3
[M]- 350.07305 188.3
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.