CID 135554543

Brn 4220275

Structural Information

Molecular Formula
C24H20N6O3S2
SMILES
CC1=NC(=C(N1C2=NN=C(S2)SC(=O)CNC3=CC=CC=C3OC)O)/C=C/4\C=NC5=CC=CC=C54
InChI
InChI=1S/C24H20N6O3S2/c1-14-27-19(11-15-12-25-17-8-4-3-7-16(15)17)22(32)30(14)23-28-29-24(35-23)34-21(31)13-26-18-9-5-6-10-20(18)33-2/h3-12,26,32H,13H2,1-2H3/b15-11+
InChIKey
PVWOBVIBBKBNSN-RVDMUPIBSA-N
Compound name
S-[5-[5-hydroxy-4-[(Z)-indol-3-ylidenemethyl]-2-methylimidazol-1-yl]-1,3,4-thiadiazol-2-yl] 2-(2-methoxyanilino)ethanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

504.10382 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 505.11110 214.0
[M+Na]+ 527.09304 226.0
[M-H]- 503.09654 223.8
[M+NH4]+ 522.13764 221.6
[M+K]+ 543.06698 218.6
[M+H-H2O]+ 487.10108 207.8
[M+HCOO]- 549.10202 225.5
[M+CH3COO]- 563.11767 222.8
[M+Na-2H]- 525.07849 209.3
[M]+ 504.10327 223.0
[M]- 504.10437 223.0
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.