CID 135554548

127227-37-6

Structural Information

Molecular Formula
C23H18N6O2S2
SMILES
CC1=NC(=C(N1C2=NN=C(S2)SC(=O)CNC3=CC=CC=C3)O)/C=C/4\C=NC5=CC=CC=C54
InChI
InChI=1S/C23H18N6O2S2/c1-14-26-19(11-15-12-25-18-10-6-5-9-17(15)18)21(31)29(14)22-27-28-23(33-22)32-20(30)13-24-16-7-3-2-4-8-16/h2-12,24,31H,13H2,1H3/b15-11+
InChIKey
LZTUEMZMDAHPSD-RVDMUPIBSA-N
Compound name
S-[5-[5-hydroxy-4-[(Z)-indol-3-ylidenemethyl]-2-methylimidazol-1-yl]-1,3,4-thiadiazol-2-yl] 2-anilinoethanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

474.09326 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 475.10054 206.5
[M+Na]+ 497.08248 219.0
[M-H]- 473.08598 216.2
[M+NH4]+ 492.12708 215.4
[M+K]+ 513.05642 211.0
[M+H-H2O]+ 457.09052 200.3
[M+HCOO]- 519.09146 218.4
[M+CH3COO]- 533.10711 215.8
[M+Na-2H]- 495.06793 202.5
[M]+ 474.09271 213.7
[M]- 474.09381 213.7
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.