CID 71300999

95148-34-8

Structural Information

Molecular Formula
C26H34Br2N6O6S2
SMILES
CCOC1=C(C=C(C=C1)CNC(=S)N/N=C\C(=NNC(=S)NCC2=CC(=C(C=C2)OCC)Br)C(C(C(CO)O)O)O)Br
InChI
InChI=1S/C26H34Br2N6O6S2/c1-3-39-21-7-5-15(9-17(21)27)11-29-25(41)33-31-13-19(23(37)24(38)20(36)14-35)32-34-26(42)30-12-16-6-8-22(40-4-2)18(28)10-16/h5-10,13,20,23-24,35-38H,3-4,11-12,14H2,1-2H3,(H2,29,33,41)(H2,30,34,42)/b31-13-,32-19?
InChIKey
HZRKSKRTPLVOCP-LGRVRXNMSA-N
Compound name
1-[(3-bromo-4-ethoxyphenyl)methyl]-3-[[(1Z)-1-[(3-bromo-4-ethoxyphenyl)methylcarbamothioylhydrazinylidene]-3,4,5,6-tetrahydroxyhexan-2-ylidene]amino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

748.0348 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 749.04208 201.5
[M+Na]+ 771.02402 199.0
[M-H]- 747.02752 203.4
[M+NH4]+ 766.06862 201.8
[M+K]+ 786.99796 180.4
[M+H-H2O]+ 731.03206 199.9
[M+HCOO]- 793.03300 203.5
[M+CH3COO]- 807.04865 271.6
[M+Na-2H]- 769.00947 201.8
[M]+ 748.03425 232.1
[M]- 748.03535 232.1
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.