PubChemLite - 77576-48-8 (C27H36N4O2S)

Structural Information

Molecular Formula

SMILES

CCC(=O)N(C1=CC2=C(C=C1)N=C(S2)OCC)C(C)CN3CCN(CC3)CCC4=CC=CC=C4

InChI

InChI=1S/C27H36N4O2S/c1-4-26(32)31(23-11-12-24-25(19-23)34-27(28-24)33-5-2)21(3)20-30-17-15-29(16-18-30)14-13-22-9-7-6-8-10-22/h6-12,19,21H,4-5,13-18,20H2,1-3H3

InChIKey

DWWOORRNAUQOPF-UHFFFAOYSA-N

Compound name

N-(2-ethoxy-1,3-benzothiazol-6-yl)-N-[1-[4-(2-phenylethyl)piperazin-1-yl]propan-2-yl]propanamide

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]+	481.26318	217.7
[M+Na]+	503.24512	220.7
[M-H]-	479.24862	224.3
[M+NH4]+	498.28972	224.4
[M+K]+	519.21906	215.3
[M+H-H2O]+	463.25316	206.2
[M+HCOO]-	525.25410	227.9
[M+CH3COO]-	539.26975	241.6
[M+Na-2H]-	501.23057	213.8
[M]+	480.25535	221.7
[M]-	480.25645	221.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

481.26318

217.7

[M+Na]+

503.24512

220.7

[M-H]-

479.24862

224.3

[M+NH4]+

498.28972

224.4

[M+K]+

519.21906

215.3

[M+H-H2O]+

463.25316

206.2

[M+HCOO]-

525.25410

227.9

[M+CH3COO]-

539.26975

241.6

[M+Na-2H]-

501.23057

213.8

[M]+

480.25535

221.7

[M]-

480.25645

221.7

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

77576-48-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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