CID 135554541

Brn 4219594

Structural Information

Molecular Formula
C23H17ClN6O2S2
SMILES
CC1=NC(=C(N1C2=NN=C(S2)SC(=O)CNC3=CC=CC=C3Cl)O)/C=C/4\C=NC5=CC=CC=C54
InChI
InChI=1S/C23H17ClN6O2S2/c1-13-27-19(10-14-11-25-17-8-4-2-6-15(14)17)21(32)30(13)22-28-29-23(34-22)33-20(31)12-26-18-9-5-3-7-16(18)24/h2-11,26,32H,12H2,1H3/b14-10+
InChIKey
PDKMBBJIVQPBTP-GXDHUFHOSA-N
Compound name
S-[5-[5-hydroxy-4-[(Z)-indol-3-ylidenemethyl]-2-methylimidazol-1-yl]-1,3,4-thiadiazol-2-yl] 2-(2-chloroanilino)ethanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

508.0543 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 509.06158 212.9
[M+Na]+ 531.04352 227.6
[M+NH4]+ 526.08812 218.9
[M+K]+ 547.01746 221.5
[M-H]- 507.04702 218.3
[M+Na-2H]- 529.02897 220.2
[M]+ 508.05375 217.6
[M]- 508.05485 217.6
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.