PubChemLite - Brn 4340008 (C21H20BrN5O2S2)

Structural Information

Molecular Formula

SMILES

CC1=CC=CC=C1NCC(CSC2=NN=C(S2)N3C(=NC4=C(C3=O)C=C(C=C4)Br)C)O

InChI

InChI=1S/C21H20BrN5O2S2/c1-12-5-3-4-6-17(12)23-10-15(28)11-30-21-26-25-20(31-21)27-13(2)24-18-8-7-14(22)9-16(18)19(27)29/h3-9,15,23,28H,10-11H2,1-2H3

InChIKey

QCTPIIJBUILWLK-UHFFFAOYSA-N

Compound name

6-bromo-3-[5-[2-hydroxy-3-(2-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]+	518.03148	188.3
[M+Na]+	540.01342	202.4
[M-H]-	516.01692	196.4
[M+NH4]+	535.05802	197.5
[M+K]+	555.98736	186.7
[M+H-H2O]+	500.02146	187.6
[M+HCOO]-	562.02240	196.6
[M+CH3COO]-	576.03805	199.3
[M+Na-2H]-	537.99887	191.6
[M]+	517.02365	213.0
[M]-	517.02475	213.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

518.03148

188.3

[M+Na]+

540.01342

202.4

[M-H]-

516.01692

196.4

[M+NH4]+

535.05802

197.5

[M+K]+

555.98736

186.7

[M+H-H2O]+

500.02146

187.6

[M+HCOO]-

562.02240

196.6

[M+CH3COO]-

576.03805

199.3

[M+Na-2H]-

537.99887

191.6

[M]+

517.02365

213.0

[M]-

517.02475

213.0

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

Brn 4340008

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe