CID 1521391

141599-65-7

Structural Information

Molecular Formula
C23H25N3O4S
SMILES
CCOC(=O)C1=C(OC2=C1C(=C(C=C2)O)CN(C)C)CSC3=C(C(=CC(=N3)C)C)C#N
InChI
InChI=1S/C23H25N3O4S/c1-6-29-23(28)21-19(12-31-22-15(10-24)13(2)9-14(3)25-22)30-18-8-7-17(27)16(20(18)21)11-26(4)5/h7-9,27H,6,11-12H2,1-5H3
InChIKey
XPJROSVEFDGAFS-UHFFFAOYSA-N
Compound name
ethyl 2-[(3-cyano-4,6-dimethylpyridin-2-yl)sulfanylmethyl]-4-[(dimethylamino)methyl]-5-hydroxy-1-benzofuran-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

439.1566 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 440.16388 200.0
[M+Na]+ 462.14582 212.0
[M+NH4]+ 457.19042 202.4
[M+K]+ 478.11976 203.0
[M-H]- 438.14932 196.8
[M+Na-2H]- 460.13127 201.2
[M]+ 439.15605 200.4
[M]- 439.15715 200.4
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.