PubChemLite - Chembl253368 (C29H23F3N4O2S)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C=C(C=CC2=C1)CNCCNC(=O)C3=CC4=C(C=C3)N=C(S4)NC(=O)C5=CC=C(C=C5)C(F)(F)F

InChI

InChI=1S/C29H23F3N4O2S/c30-29(31,32)23-10-7-20(8-11-23)27(38)36-28-35-24-12-9-22(16-25(24)39-28)26(37)34-14-13-33-17-18-5-6-19-3-1-2-4-21(19)15-18/h1-12,15-16,33H,13-14,17H2,(H,34,37)(H,35,36,38)

InChIKey

HMLAFIOESYVCJA-UHFFFAOYSA-N

Compound name

N-[2-(naphthalen-2-ylmethylamino)ethyl]-2-[[4-(trifluoromethyl)benzoyl]amino]-1,3-benzothiazole-6-carboxamide

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]+	549.15663	224.0
[M+Na]+	571.13857	230.0
[M-H]-	547.14207	229.9
[M+NH4]+	566.18317	230.3
[M+K]+	587.11251	221.7
[M+H-H2O]+	531.14661	211.5
[M+HCOO]-	593.14755	236.9
[M+CH3COO]-	607.16320	229.8
[M+Na-2H]-	569.12402	226.9
[M]+	548.14880	224.8
[M]-	548.14990	224.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

549.15663

224.0

[M+Na]+

571.13857

230.0

[M-H]-

547.14207

229.9

[M+NH4]+

566.18317

230.3

[M+K]+

587.11251

221.7

[M+H-H2O]+

531.14661

211.5

[M+HCOO]-

593.14755

236.9

[M+CH3COO]-

607.16320

229.8

[M+Na-2H]-

569.12402

226.9

[M]+

548.14880

224.8

[M]-

548.14990

224.8

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

Chembl253368

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe