CID 45054333

4-(2-((3-methoxyanilino)(oxo)ac)carbohydrazonoyl)phenyl 2-thiophenecarboxylate

Structural Information

Molecular Formula
C21H17N3O5S
SMILES
COC1=CC=CC(=C1)NC(=O)C(=O)N/N=C/C2=CC=C(C=C2)OC(=O)C3=CC=CS3
InChI
InChI=1S/C21H17N3O5S/c1-28-17-5-2-4-15(12-17)23-19(25)20(26)24-22-13-14-7-9-16(10-8-14)29-21(27)18-6-3-11-30-18/h2-13H,1H3,(H,23,25)(H,24,26)/b22-13+
InChIKey
XSWLZDKZDCGOGQ-LPYMAVHISA-N
Compound name
[4-[(E)-[[2-(3-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

423.0889 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.09618 199.6
[M+Na]+ 446.07812 203.6
[M-H]- 422.08162 210.6
[M+NH4]+ 441.12272 210.6
[M+K]+ 462.05206 200.4
[M+H-H2O]+ 406.08616 189.9
[M+HCOO]- 468.08710 221.8
[M+CH3COO]- 482.10275 228.9
[M+Na-2H]- 444.06357 199.8
[M]+ 423.08835 204.0
[M]- 423.08945 204.0
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.