PubChemLite - Brn 4340413 (C20H17BrClN5O2S2)

Structural Information

Molecular Formula

SMILES

CC1=NC2=C(C=C(C=C2)Br)C(=O)N1C3=NN=C(S3)SCC(CNC4=CC(=CC=C4)Cl)O

InChI

InChI=1S/C20H17BrClN5O2S2/c1-11-24-17-6-5-12(21)7-16(17)18(29)27(11)19-25-26-20(31-19)30-10-15(28)9-23-14-4-2-3-13(22)8-14/h2-8,15,23,28H,9-10H2,1H3

InChIKey

ZZPNLGGAJLCKET-UHFFFAOYSA-N

Compound name

6-bromo-3-[5-[3-(3-chloroanilino)-2-hydroxypropyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methylquinazolin-4-one

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]+	537.97682	187.2
[M+Na]+	559.95876	202.3
[M-H]-	535.96226	195.5
[M+NH4]+	555.00336	196.5
[M+K]+	575.93270	186.1
[M+H-H2O]+	519.96680	187.1
[M+HCOO]-	581.96774	191.6
[M+CH3COO]-	595.98339	198.4
[M+Na-2H]-	557.94421	190.8
[M]+	536.96899	213.4
[M]-	536.97009	213.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

537.97682

187.2

[M+Na]+

559.95876

202.3

[M-H]-

535.96226

195.5

[M+NH4]+

555.00336

196.5

[M+K]+

575.93270

186.1

[M+H-H2O]+

519.96680

187.1

[M+HCOO]-

581.96774

191.6

[M+CH3COO]-

595.98339

198.4

[M+Na-2H]-

557.94421

190.8

[M]+

536.96899

213.4

[M]-

536.97009

213.4

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

Brn 4340413

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe