PubChemLite - 127227-42-3 (C24H20N6O3S2)

Structural Information

Molecular Formula

SMILES

CC1=NC(=C(N1C2=NN=C(S2)SC(=O)CNC3=CC=C(C=C3)OC)O)/C=C/4\C=NC5=CC=CC=C54

InChI

InChI=1S/C24H20N6O3S2/c1-14-27-20(11-15-12-26-19-6-4-3-5-18(15)19)22(32)30(14)23-28-29-24(35-23)34-21(31)13-25-16-7-9-17(33-2)10-8-16/h3-12,25,32H,13H2,1-2H3/b15-11+

InChIKey

OSPLEAGAWBFVQC-RVDMUPIBSA-N

Compound name

S-[5-[5-hydroxy-4-[(Z)-indol-3-ylidenemethyl]-2-methylimidazol-1-yl]-1,3,4-thiadiazol-2-yl] 2-(4-methoxyanilino)ethanethioate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[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

Adduct

m/z

Predicted CCS (Å²)

[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 (Å²) per adduct calculated using CCSbase.

127227-42-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe