CID 5468534

Nsc671369

Structural Information

Molecular Formula
C35H30N4O4S2
SMILES
CCOC(=O)C1=CC=C(C=C1)N=C2C(=NC3=CC=C(C=C3)C(=O)OCC)S/C(=C\C(=S)NC4=CC=CC=C4)/N2C5=CC=CC=C5
InChI
InChI=1S/C35H30N4O4S2/c1-3-42-34(40)24-15-19-27(20-16-24)37-32-33(38-28-21-17-25(18-22-28)35(41)43-4-2)45-31(39(32)29-13-9-6-10-14-29)23-30(44)36-26-11-7-5-8-12-26/h5-23H,3-4H2,1-2H3,(H,36,44)/b31-23-,37-32?,38-33?
InChIKey
YDLKKRULGHPHGG-XPNZPXLISA-N
Compound name
ethyl 4-[[(2Z)-2-(2-anilino-2-sulfanylideneethylidene)-5-(4-ethoxycarbonylphenyl)imino-3-phenyl-1,3-thiazolidin-4-ylidene]amino]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

634.17084 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 635.17812 253.6
[M+Na]+ 657.16006 255.6
[M-H]- 633.16356 268.0
[M+NH4]+ 652.20466 255.0
[M+K]+ 673.13400 247.7
[M+H-H2O]+ 617.16810 241.7
[M+HCOO]- 679.16904 265.7
[M+CH3COO]- 693.18469 269.1
[M+Na-2H]- 655.14551 249.5
[M]+ 634.17029 256.1
[M]- 634.17139 256.1
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.