CID 51060439

881452-78-4

Structural Information

Molecular Formula
C31H25Cl2N3O6S
SMILES
CCOC(=O)C1=C(SC2=C1CCCC2)NC(=O)C(=O)N/N=C/C3=C(C=CC4=CC=CC=C43)OC(=O)C5=C(C=C(C=C5)Cl)Cl
InChI
InChI=1S/C31H25Cl2N3O6S/c1-2-41-31(40)26-21-9-5-6-10-25(21)43-29(26)35-27(37)28(38)36-34-16-22-19-8-4-3-7-17(19)11-14-24(22)42-30(39)20-13-12-18(32)15-23(20)33/h3-4,7-8,11-16H,2,5-6,9-10H2,1H3,(H,35,37)(H,36,38)/b34-16+
InChIKey
AFFIFOOVYGHKCC-AABVJFSESA-N
Compound name
ethyl 2-[[2-[(2E)-2-[[2-(2,4-dichlorobenzoyl)oxynaphthalen-1-yl]methylidene]hydrazinyl]-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

637.0841 Da
Monoisotopic Mass

8.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 638.09138 244.1
[M+Na]+ 660.07332 248.6
[M-H]- 636.07682 255.5
[M+NH4]+ 655.11792 250.2
[M+K]+ 676.04726 244.1
[M+H-H2O]+ 620.08136 236.7
[M+HCOO]- 682.08230 251.0
[M+CH3COO]- 696.09795 267.1
[M+Na-2H]- 658.05877 242.3
[M]+ 637.08355 254.7
[M]- 637.08465 254.7
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.