PubChemLite - Brn 4340461 (C21H19Br2N5O2S2)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)NCC(CSC2=NN=C(S2)N3C(=NC4=C(C3=O)C=C(C=C4Br)Br)C)O

InChI

InChI=1S/C21H19Br2N5O2S2/c1-11-3-5-14(6-4-11)24-9-15(29)10-31-21-27-26-20(32-21)28-12(2)25-18-16(19(28)30)7-13(22)8-17(18)23/h3-8,15,24,29H,9-10H2,1-2H3

InChIKey

QSPDQEAGERFXTR-UHFFFAOYSA-N

Compound name

6,8-dibromo-3-[5-[2-hydroxy-3-(4-methylanilino)propyl]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]+	595.94198	167.1
[M+Na]+	617.92392	179.7
[M-H]-	593.92742	175.5
[M+NH4]+	612.96852	176.0
[M+K]+	633.89786	162.3
[M+H-H2O]+	577.93196	175.5
[M+HCOO]-	639.93290	173.0
[M+CH3COO]-	653.94855	178.5
[M+Na-2H]-	615.90937	171.9
[M]+	594.93415	206.0
[M]-	594.93525	206.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

595.94198

167.1

[M+Na]+

617.92392

179.7

[M-H]-

593.92742

175.5

[M+NH4]+

612.96852

176.0

[M+K]+

633.89786

162.3

[M+H-H2O]+

577.93196

175.5

[M+HCOO]-

639.93290

173.0

[M+CH3COO]-

653.94855

178.5

[M+Na-2H]-

615.90937

171.9

[M]+

594.93415

206.0

[M]-

594.93525

206.0

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

Brn 4340461

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe