CID 9612003

4-{(e)-[(cyclohexylcarbonyl)hydrazono]methyl}-2-methoxyphenyl 3-chloro-1-benzothiophene-2-carboxylate

Structural Information

Molecular Formula
C24H23ClN2O4S
SMILES
COC1=C(C=CC(=C1)/C=N/NC(=O)C2CCCCC2)OC(=O)C3=C(C4=CC=CC=C4S3)Cl
InChI
InChI=1S/C24H23ClN2O4S/c1-30-19-13-15(14-26-27-23(28)16-7-3-2-4-8-16)11-12-18(19)31-24(29)22-21(25)17-9-5-6-10-20(17)32-22/h5-6,9-14,16H,2-4,7-8H2,1H3,(H,27,28)/b26-14+
InChIKey
BRYVNIICKGZNOE-VULFUBBASA-N
Compound name
[4-[(E)-(cyclohexanecarbonylhydrazinylidene)methyl]-2-methoxyphenyl] 3-chloro-1-benzothiophene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

470.10672 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 471.11400 210.8
[M+Na]+ 493.09594 216.4
[M-H]- 469.09944 222.1
[M+NH4]+ 488.14054 222.7
[M+K]+ 509.06988 210.7
[M+H-H2O]+ 453.10398 202.6
[M+HCOO]- 515.10492 224.1
[M+CH3COO]- 529.12057 235.9
[M+Na-2H]- 491.08139 209.3
[M]+ 470.10617 216.6
[M]- 470.10727 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.