CID 9567674

[(e)-[2,5,6-trichloro-1-[(2r,3r,4s,5r)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]indol-3-yl]methyleneamino]thiourea

Structural Information

Molecular Formula
C15H15Cl3N4O4S
SMILES
C1=C2C(=CC(=C1Cl)Cl)N(C(=C2/C=N/NC(=S)N)Cl)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
InChI
InChI=1S/C15H15Cl3N4O4S/c16-7-1-5-6(3-20-21-15(19)27)13(18)22(9(5)2-8(7)17)14-12(25)11(24)10(4-23)26-14/h1-3,10-12,14,23-25H,4H2,(H3,19,21,27)/b20-3+/t10-,11-,12-,14-/m1/s1
InChIKey
GCIFOKRAPOLNOS-IMWZBCAKSA-N
Compound name
[(E)-[2,5,6-trichloro-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]indol-3-yl]methylideneamino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

451.98795 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 452.99523 202.4
[M+Na]+ 474.97717 212.1
[M-H]- 450.98067 206.7
[M+NH4]+ 470.02177 214.1
[M+K]+ 490.95111 205.9
[M+H-H2O]+ 434.98521 199.6
[M+HCOO]- 496.98615 203.7
[M+CH3COO]- 511.00180 228.4
[M+Na-2H]- 472.96262 197.4
[M]+ 451.98740 207.8
[M]- 451.98850 207.8
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.