CID 6474143

Nsc647248

Structural Information

Molecular Formula
C28H26N8O4S2
SMILES
C1=CC=C(C=C1)C(=O)N/C(=C\C2=CC=C(C=C2)/C=C(\NC(=O)C3=CC=CC=C3)/C(=O)NNC(=S)N)/C(=O)NNC(=S)N
InChI
InChI=1S/C28H26N8O4S2/c29-27(41)35-33-25(39)21(31-23(37)19-7-3-1-4-8-19)15-17-11-13-18(14-12-17)16-22(26(40)34-36-28(30)42)32-24(38)20-9-5-2-6-10-20/h1-16H,(H,31,37)(H,32,38)(H,33,39)(H,34,40)(H3,29,35,41)(H3,30,36,42)/b21-15-,22-16-
InChIKey
MVPRQODAEHJIRO-BMJUYKDLSA-N
Compound name
N-[(Z)-1-[4-[(Z)-2-benzamido-3-(2-carbamothioylhydrazinyl)-3-oxoprop-1-enyl]phenyl]-3-(2-carbamothioylhydrazinyl)-3-oxoprop-1-en-2-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

602.15186 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 603.15914 233.1
[M+Na]+ 625.14108 227.7
[M-H]- 601.14458 237.4
[M+NH4]+ 620.18568 231.2
[M+K]+ 641.11502 222.6
[M+H-H2O]+ 585.14912 221.8
[M+HCOO]- 647.15006 243.2
[M+CH3COO]- 661.16571 271.9
[M+Na-2H]- 623.12653 233.0
[M]+ 602.15131 225.2
[M]- 602.15241 225.2
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.