CID 6447935

107788-09-0

Structural Information

Molecular Formula
C23H22N2O6S
SMILES
CCOC1=CC(=CC(=C1OC(=O)C)CSC2=CC=CC=C2C(=O)OC)/C=C(\C#N)/C(=O)N
InChI
InChI=1S/C23H22N2O6S/c1-4-30-19-11-15(9-16(12-24)22(25)27)10-17(21(19)31-14(2)26)13-32-20-8-6-5-7-18(20)23(28)29-3/h5-11H,4,13H2,1-3H3,(H2,25,27)/b16-9+
InChIKey
WFHFWTZUKCRFAP-CXUHLZMHSA-N
Compound name
methyl 2-[[2-acetyloxy-5-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-3-ethoxyphenyl]methylsulfanyl]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

454.11984 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.127116 215.7
[M+Na]+ 477.109058 222.0
[M-H]- 453.112564 220.3
[M+NH4]+ 472.153663 222.8
[M+K]+ 493.082998 218.2
[M+H-H2O]+ 437.117100 200.4
[M+HCOO]- 499.118041 226.6
[M+CH3COO]- 513.133691 240.5
[M+Na-2H]- 475.094506 209.4
[M]+ 454.11929142 216.6
[M]- 454.12038858 216.6
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.