CID 97928447

356092-06-3

Structural Information

Molecular Formula
C27H29N3O3S2
SMILES
CCN\1C2=C(C=C(C=C2)C(=O)OCC)N(/C1=C/C=C/3\C(=O)N(C(=S)S3)CCC4=CC=CC=C4)CC
InChI
InChI=1S/C27H29N3O3S2/c1-4-28-21-13-12-20(26(32)33-6-3)18-22(21)29(5-2)24(28)15-14-23-25(31)30(27(34)35-23)17-16-19-10-8-7-9-11-19/h7-15,18H,4-6,16-17H2,1-3H3/b23-14+,24-15+
InChIKey
DLRRUFHLHLXOHV-OZEVPFDHSA-N
Compound name
ethyl (2E)-1,3-diethyl-2-[(2E)-2-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]ethylidene]benzimidazole-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

507.16504 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 508.17232 224.8
[M+Na]+ 530.15426 235.2
[M+NH4]+ 525.19886 229.8
[M+K]+ 546.12820 227.0
[M-H]- 506.15776 227.4
[M+Na-2H]- 528.13971 226.2
[M]+ 507.16449 227.7
[M]- 507.16559 227.7
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.