PubChemLite - Bils 138 bs (C27H32N4O2S)

Structural Information

Molecular Formula

SMILES

CN(C)C1=NC(=CS1)C2=CC=C(C=C2)NC(=O)CN(CC3=CC=CC=C3)C(=O)C4CCCCC4

InChI

InChI=1S/C27H32N4O2S/c1-30(2)27-29-24(19-34-27)21-13-15-23(16-14-21)28-25(32)18-31(17-20-9-5-3-6-10-20)26(33)22-11-7-4-8-12-22/h3,5-6,9-10,13-16,19,22H,4,7-8,11-12,17-18H2,1-2H3,(H,28,32)

InChIKey

CPDBVEBWCSCQDW-UHFFFAOYSA-N

Compound name

N-benzyl-N-[2-[4-[2-(dimethylamino)-1,3-thiazol-4-yl]anilino]-2-oxoethyl]cyclohexanecarboxamide

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]+	477.23188	214.8
[M+Na]+	499.21382	214.5
[M-H]-	475.21732	226.8
[M+NH4]+	494.25842	222.3
[M+K]+	515.18776	210.7
[M+H-H2O]+	459.22186	203.3
[M+HCOO]-	521.22280	230.3
[M+CH3COO]-	535.23845	245.9
[M+Na-2H]-	497.19927	211.1
[M]+	476.22405	213.9
[M]-	476.22515	213.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

477.23188

214.8

[M+Na]+

499.21382

214.5

[M-H]-

475.21732

226.8

[M+NH4]+

494.25842

222.3

[M+K]+

515.18776

210.7

[M+H-H2O]+

459.22186

203.3

[M+HCOO]-

521.22280

230.3

[M+CH3COO]-

535.23845

245.9

[M+Na-2H]-

497.19927

211.1

[M]+

476.22405

213.9

[M]-

476.22515

213.9

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

Bils 138 bs

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe