CID 9588721

139207-46-8

Structural Information

Molecular Formula
C29H28N4O3S2
SMILES
CC1=CC=C(C=C1)/C(=N/NC(=O)COC2=CC=C(C=C2)/C=C/3\C(=O)N(C(=S)S3)CNC4=CC=CC=C4C)/C
InChI
InChI=1S/C29H28N4O3S2/c1-19-8-12-23(13-9-19)21(3)31-32-27(34)17-36-24-14-10-22(11-15-24)16-26-28(35)33(29(37)38-26)18-30-25-7-5-4-6-20(25)2/h4-16,30H,17-18H2,1-3H3,(H,32,34)/b26-16+,31-21+
InChIKey
MOAXBSZGYYURJD-ZVZBXENASA-N
Compound name
2-[4-[(E)-[3-[(2-methylanilino)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-[(E)-1-(4-methylphenyl)ethylideneamino]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

544.1603 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 545.16758 231.3
[M+Na]+ 567.14952 235.4
[M-H]- 543.15302 242.6
[M+NH4]+ 562.19412 236.8
[M+K]+ 583.12346 226.7
[M+H-H2O]+ 527.15756 221.0
[M+HCOO]- 589.15850 243.3
[M+CH3COO]- 603.17415 255.3
[M+Na-2H]- 565.13497 226.7
[M]+ 544.15975 233.6
[M]- 544.16085 233.6
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.