477735-12-9 (C26H24N2O2S2)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)N2C(=O)C3=C(N=C2SC/C=C/C4=CC=CC=C4)SC5=C3CCCC5

InChI

InChI=1S/C26H24N2O2S2/c1-30-20-15-13-19(14-16-20)28-25(29)23-21-11-5-6-12-22(21)32-24(23)27-26(28)31-17-7-10-18-8-3-2-4-9-18/h2-4,7-10,13-16H,5-6,11-12,17H2,1H3/b10-7+

InChIKey

NQLVVDAXYNHGPD-JXMROGBWSA-N

Compound name

3-(4-methoxyphenyl)-2-[(E)-3-phenylprop-2-enyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-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]+	461.135206	208.0
[M+Na]+	483.117148	218.1
[M-H]-	459.120654	216.4
[M+NH4]+	478.161753	218.8
[M+K]+	499.091088	208.8
[M+H-H2O]+	443.125190	199.3
[M+HCOO]-	505.126131	217.1
[M+CH3COO]-	519.141781	216.5
[M+Na-2H]-	481.102596	207.7
[M]+	460.12738142	213.2
[M]-	460.12847858	213.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

461.135206

208.0

[M+Na]+

483.117148

218.1

[M-H]-

459.120654

216.4

[M+NH4]+

478.161753

218.8

[M+K]+

499.091088

208.8

[M+H-H2O]+

443.125190

199.3

[M+HCOO]-

505.126131

217.1

[M+CH3COO]-

519.141781

216.5

[M+Na-2H]-

481.102596

207.7

[M]+

460.12738142

213.2

[M]-

460.12847858

213.2

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

477735-12-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe