476484-99-8 (C26H24BrN3O3S2)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1)NC(=O)CSC2=NC3=C(C4=C(S3)CCCC4)C(=O)N2C5=CC=C(C=C5)OC)Br

InChI

InChI=1S/C26H24BrN3O3S2/c1-15-7-12-20(19(27)13-15)28-22(31)14-34-26-29-24-23(18-5-3-4-6-21(18)35-24)25(32)30(26)16-8-10-17(33-2)11-9-16/h7-13H,3-6,14H2,1-2H3,(H,28,31)

InChIKey

JHASPOPPLUDKJO-UHFFFAOYSA-N

Compound name

N-(2-bromo-4-methylphenyl)-2-[[3-(4-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide

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]+	570.051526	208.0
[M+Na]+	592.033468	219.7
[M-H]-	568.036974	218.9
[M+NH4]+	587.078073	218.5
[M+K]+	608.007408	205.9
[M+H-H2O]+	552.041510	207.0
[M+HCOO]-	614.042451	215.6
[M+CH3COO]-	628.058101	218.0
[M+Na-2H]-	590.018916	210.1
[M]+	569.04370142	232.2
[M]-	569.04479858	232.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

570.051526

208.0

[M+Na]+

592.033468

219.7

[M-H]-

568.036974

218.9

[M+NH4]+

587.078073

218.5

[M+K]+

608.007408

205.9

[M+H-H2O]+

552.041510

207.0

[M+HCOO]-

614.042451

215.6

[M+CH3COO]-

628.058101

218.0

[M+Na-2H]-

590.018916

210.1

[M]+

569.04370142

232.2

[M]-

569.04479858

232.2

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

476484-99-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe