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 219.0
[M+Na]+ 530.05480 225.6
[M-H]- 506.05830 231.4
[M+NH4]+ 525.09940 228.9
[M+K]+ 546.02874 220.5
[M+H-H2O]+ 490.06284 210.3
[M+HCOO]- 552.06378 236.4
[M+CH3COO]- 566.07943 244.0
[M+Na-2H]- 528.04025 220.0
[M]+ 507.06503 228.5
[M]- 507.06613 228.5
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.