CID 9680516

2-methoxy-4-[(e)-({oxo[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]acetyl}hydrazono)methyl]phenyl (2e)-3-phenyl-2-propenoate

Structural Information

Molecular Formula
C27H21N5O5S
SMILES
COC1=C(C=CC(=C1)/C=N/NC(=O)C(=O)NC2=NN=C(S2)C3=CC=CC=C3)OC(=O)/C=C/C4=CC=CC=C4
InChI
InChI=1S/C27H21N5O5S/c1-36-22-16-19(12-14-21(22)37-23(33)15-13-18-8-4-2-5-9-18)17-28-30-25(35)24(34)29-27-32-31-26(38-27)20-10-6-3-7-11-20/h2-17H,1H3,(H,30,35)(H,29,32,34)/b15-13+,28-17+
InChIKey
ALTJWNPJBIXDTN-QLBNXQEESA-N
Compound name
[2-methoxy-4-[(E)-[[2-oxo-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]acetyl]hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

527.12634 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 528.13362 224.1
[M+Na]+ 550.11556 227.5
[M-H]- 526.11906 235.4
[M+NH4]+ 545.16016 227.7
[M+K]+ 566.08950 222.2
[M+H-H2O]+ 510.12360 212.0
[M+HCOO]- 572.12454 243.1
[M+CH3COO]- 586.14019 247.7
[M+Na-2H]- 548.10101 224.2
[M]+ 527.12579 228.3
[M]- 527.12689 228.3
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.