CID 5889621

Nsc659624

Structural Information

Molecular Formula
C27H22N2O3S3
SMILES
CC(=O)NC1=CC=C(C=C1)/C=C\2/C(=O)N(C(=S)S2)/C=C(/C3=CC=CC=C3)\S(=O)CC4=CC=CC=C4
InChI
InChI=1S/C27H22N2O3S3/c1-19(30)28-23-14-12-20(13-15-23)16-24-26(31)29(27(33)34-24)17-25(22-10-6-3-7-11-22)35(32)18-21-8-4-2-5-9-21/h2-17H,18H2,1H3,(H,28,30)/b24-16-,25-17-
InChIKey
LPMKRNYJQBZTKX-YFJQDTPYSA-N
Compound name
N-[4-[(Z)-[3-[(Z)-2-benzylsulfinyl-2-phenylethenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

518.0793 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 519.08658 222.4
[M+Na]+ 541.06852 227.4
[M-H]- 517.07202 231.2
[M+NH4]+ 536.11312 228.6
[M+K]+ 557.04246 216.8
[M+H-H2O]+ 501.07656 214.4
[M+HCOO]- 563.07750 225.7
[M+CH3COO]- 577.09315 227.7
[M+Na-2H]- 539.05397 217.1
[M]+ 518.07875 221.4
[M]- 518.07985 221.4
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.