CID 9588723

139207-48-0

Structural Information

Molecular Formula
C30H30N4O3S2
SMILES
CCC1=CC=CC=C1NCN2C(=O)/C(=C\C3=CC=C(C=C3)OCC(=O)N/N=C(\C)/C4=CC=C(C=C4)C)/SC2=S
InChI
InChI=1S/C30H30N4O3S2/c1-4-23-7-5-6-8-26(23)31-19-34-29(36)27(39-30(34)38)17-22-11-15-25(16-12-22)37-18-28(35)33-32-21(3)24-13-9-20(2)10-14-24/h5-17,31H,4,18-19H2,1-3H3,(H,33,35)/b27-17+,32-21+
InChIKey
MHNLSSRJXQXVSY-NCPJGOSRSA-N
Compound name
2-[4-[(E)-[3-[(2-ethylanilino)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

558.1759 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 559.18318 235.1
[M+Na]+ 581.16512 238.7
[M-H]- 557.16862 246.1
[M+NH4]+ 576.20972 239.9
[M+K]+ 597.13906 229.8
[M+H-H2O]+ 541.17316 224.6
[M+HCOO]- 603.17410 246.7
[M+CH3COO]- 617.18975 258.0
[M+Na-2H]- 579.15057 230.1
[M]+ 558.17535 237.6
[M]- 558.17645 237.6
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.