CID 135554545

127227-38-7

Structural Information

Molecular Formula
C24H20N6O2S2
SMILES
CC1=CC=CC=C1NCC(=O)SC2=NN=C(S2)N3C(=NC(=C3O)/C=C/4\C=NC5=CC=CC=C54)C
InChI
InChI=1S/C24H20N6O2S2/c1-14-7-3-5-9-18(14)26-13-21(31)33-24-29-28-23(34-24)30-15(2)27-20(22(30)32)11-16-12-25-19-10-6-4-8-17(16)19/h3-12,26,32H,13H2,1-2H3/b16-11+
InChIKey
QUWCSJRCAYUZNK-LFIBNONCSA-N
Compound name
S-[5-[5-hydroxy-4-[(Z)-indol-3-ylidenemethyl]-2-methylimidazol-1-yl]-1,3,4-thiadiazol-2-yl] 2-(2-methylanilino)ethanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

488.10892 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 489.11620 211.7
[M+Na]+ 511.09814 224.4
[M-H]- 487.10164 221.6
[M+NH4]+ 506.14274 220.3
[M+K]+ 527.07208 216.2
[M+H-H2O]+ 471.10618 205.5
[M+HCOO]- 533.10712 223.1
[M+CH3COO]- 547.12277 220.8
[M+Na-2H]- 509.08359 206.6
[M]+ 488.10837 219.6
[M]- 488.10947 219.6
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.