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]+ 455.12712 215.7
[M+Na]+ 477.10906 222.0
[M-H]- 453.11256 220.3
[M+NH4]+ 472.15366 222.8
[M+K]+ 493.08300 218.2
[M+H-H2O]+ 437.11710 200.4
[M+HCOO]- 499.11804 226.6
[M+CH3COO]- 513.13369 240.5
[M+Na-2H]- 475.09451 209.4
[M]+ 454.11929 216.6
[M]- 454.12039 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.