CID 51060643

4-(2-((4-methoxyanilino)(oxo)acetyl)carbohydrazonoyl)phenyl 3-chloro-1-benzothiophene-2-carboxylate

Structural Information

Molecular Formula
C25H18ClN3O5S
SMILES
COC1=CC=C(C=C1)NC(=O)C(=O)N/N=C/C2=CC=C(C=C2)OC(=O)C3=C(C4=CC=CC=C4S3)Cl
InChI
InChI=1S/C25H18ClN3O5S/c1-33-17-12-8-16(9-13-17)28-23(30)24(31)29-27-14-15-6-10-18(11-7-15)34-25(32)22-21(26)19-4-2-3-5-20(19)35-22/h2-14H,1H3,(H,28,30)(H,29,31)/b27-14+
InChIKey
ODEKNITZIHFCHI-MZJWZYIUSA-N
Compound name
[4-[(E)-[[2-(4-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

507.06558 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 508.07286 216.8
[M+Na]+ 530.05480 229.2
[M+NH4]+ 525.09940 222.7
[M+K]+ 546.02874 221.5
[M-H]- 506.05830 223.3
[M+Na-2H]- 528.04025 225.2
[M]+ 507.06503 220.9
[M]- 507.06613 220.9
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.