CID 9649189

4-((e)-{[[(3-cyano-4,5,6,7-tetrahydro-1-benzothien-2-yl)amino](oxo)acetyl]hydrazono}methyl)-2-ethoxyphenyl 2,4-dichlorobenzoate

Structural Information

Molecular Formula
C27H22Cl2N4O5S
SMILES
CCOC1=C(C=CC(=C1)/C=N/NC(=O)C(=O)NC2=C(C3=C(S2)CCCC3)C#N)OC(=O)C4=C(C=C(C=C4)Cl)Cl
InChI
InChI=1S/C27H22Cl2N4O5S/c1-2-37-22-11-15(7-10-21(22)38-27(36)18-9-8-16(28)12-20(18)29)14-31-33-25(35)24(34)32-26-19(13-30)17-5-3-4-6-23(17)39-26/h7-12,14H,2-6H2,1H3,(H,32,34)(H,33,35)/b31-14+
InChIKey
CPXPDYKXXBPKSH-XAZZYMPDSA-N
Compound name
[4-[(E)-[[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoacetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 2,4-dichlorobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

584.0688 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 585.07608 246.2
[M+Na]+ 607.05802 254.3
[M-H]- 583.06152 254.8
[M+NH4]+ 602.10262 252.9
[M+K]+ 623.03196 246.0
[M+H-H2O]+ 567.06606 233.0
[M+HCOO]- 629.06700 251.2
[M+CH3COO]- 643.08265 261.7
[M+Na-2H]- 605.04347 241.2
[M]+ 584.06825 248.5
[M]- 584.06935 248.5
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.