CID 135554546

127216-76-6

Structural Information

Molecular Formula
C27H20N6O2S2
SMILES
CC1=NC(=C(N1C2=NN=C(S2)SC(=O)CNC3=CC=CC4=CC=CC=C43)O)/C=C/5\C=NC6=CC=CC=C65
InChI
InChI=1S/C27H20N6O2S2/c1-16-30-23(13-18-14-28-21-11-5-4-10-20(18)21)25(35)33(16)26-31-32-27(37-26)36-24(34)15-29-22-12-6-8-17-7-2-3-9-19(17)22/h2-14,29,35H,15H2,1H3/b18-13+
InChIKey
XEVCXCNPWXUCAL-QGOAFFKASA-N
Compound name
S-[5-[5-hydroxy-4-[(Z)-indol-3-ylidenemethyl]-2-methylimidazol-1-yl]-1,3,4-thiadiazol-2-yl] 2-(naphthalen-1-ylamino)ethanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

524.1089 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 525.11618 217.8
[M+Na]+ 547.09812 230.3
[M-H]- 523.10162 228.2
[M+NH4]+ 542.14272 225.6
[M+K]+ 563.07206 221.8
[M+H-H2O]+ 507.10616 211.9
[M+HCOO]- 569.10710 228.2
[M+CH3COO]- 583.12275 226.3
[M+Na-2H]- 545.08357 214.6
[M]+ 524.10835 225.7
[M]- 524.10945 225.7
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.