PubChemLite - Brn 4219594 (C23H17ClN6O2S2)

Structural Information

Molecular Formula

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

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]+	509.06158	214.5
[M+Na]+	531.04352	227.9
[M-H]-	507.04702	224.4
[M+NH4]+	526.08812	223.1
[M+K]+	547.01746	219.4
[M+H-H2O]+	491.05156	208.4
[M+HCOO]-	553.05250	221.7
[M+CH3COO]-	567.06815	223.5
[M+Na-2H]-	529.02897	209.3
[M]+	508.05375	223.9
[M]-	508.05485	223.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

509.06158

214.5

[M+Na]+

531.04352

227.9

[M-H]-

507.04702

224.4

[M+NH4]+

526.08812

223.1

[M+K]+

547.01746

219.4

[M+H-H2O]+

491.05156

208.4

[M+HCOO]-

553.05250

221.7

[M+CH3COO]-

567.06815

223.5

[M+Na-2H]-

529.02897

209.3

[M]+

508.05375

223.9

[M]-

508.05485

223.9

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

Brn 4219594

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe