PubChemLite - Brn 4340940 (C20H16Br2ClN5O2S2)

Structural Information

Molecular Formula

SMILES

CC1=NC2=C(C=C(C=C2Br)Br)C(=O)N1C3=NN=C(S3)SCC(CNC4=CC=C(C=C4)Cl)O

InChI

InChI=1S/C20H16Br2ClN5O2S2/c1-10-25-17-15(6-11(21)7-16(17)22)18(30)28(10)19-26-27-20(32-19)31-9-14(29)8-24-13-4-2-12(23)3-5-13/h2-7,14,24,29H,8-9H2,1H3

InChIKey

RJGIFSFDSBZSEV-UHFFFAOYSA-N

Compound name

6,8-dibromo-3-[5-[3-(4-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]+	615.88735	166.6
[M+Na]+	637.86929	180.4
[M-H]-	613.87279	175.3
[M+NH4]+	632.91389	175.9
[M+K]+	653.84323	162.4
[M+H-H2O]+	597.87733	175.7
[M+HCOO]-	659.87827	169.3
[M+CH3COO]-	673.89392	178.3
[M+Na-2H]-	635.85474	171.8
[M]+	614.87952	206.8
[M]-	614.88062	206.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

615.88735

166.6

[M+Na]+

637.86929

180.4

[M-H]-

613.87279

175.3

[M+NH4]+

632.91389

175.9

[M+K]+

653.84323

162.4

[M+H-H2O]+

597.87733

175.7

[M+HCOO]-

659.87827

169.3

[M+CH3COO]-

673.89392

178.3

[M+Na-2H]-

635.85474

171.8

[M]+

614.87952

206.8

[M]-

614.88062

206.8

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

Brn 4340940

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe