CID 9554721

Nsc637138

Structural Information

Molecular Formula
C28H24N6OS2
SMILES
C1=CC=C(C=C1)/C=N/NC(=S)NC2=CC=C(C=C2)OC3=CC=C(C=C3)NC(=S)N/N=C/C4=CC=CC=C4
InChI
InChI=1S/C28H24N6OS2/c36-27(33-29-19-21-7-3-1-4-8-21)31-23-11-15-25(16-12-23)35-26-17-13-24(14-18-26)32-28(37)34-30-20-22-9-5-2-6-10-22/h1-20H,(H2,31,33,36)(H2,32,34,37)/b29-19+,30-20+
InChIKey
SZZDSDFYUJTUEH-CZYCKNNWSA-N
Compound name
1-[(E)-benzylideneamino]-3-[4-[4-[[(E)-benzylideneamino]carbamothioylamino]phenoxy]phenyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

524.1453 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 525.15258 216.7
[M+Na]+ 547.13452 218.6
[M-H]- 523.13802 228.7
[M+NH4]+ 542.17912 221.4
[M+K]+ 563.10846 209.3
[M+H-H2O]+ 507.14256 204.5
[M+HCOO]- 569.14350 235.6
[M+CH3COO]- 583.15915 222.5
[M+Na-2H]- 545.11997 222.7
[M]+ 524.14475 215.5
[M]- 524.14585 215.5
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.