PubChemLite - Schembl7483346 (C27H29N5O2S)

Structural Information

Molecular Formula

SMILES

CCOC1=C(C2=CC=CC=C2C=C1)C(=O)NC3=NN=C(S3)NC4CCN(CC4)CC5=CC=CC=C5

InChI

InChI=1S/C27H29N5O2S/c1-2-34-23-13-12-20-10-6-7-11-22(20)24(23)25(33)29-27-31-30-26(35-27)28-21-14-16-32(17-15-21)18-19-8-4-3-5-9-19/h3-13,21H,2,14-18H2,1H3,(H,28,30)(H,29,31,33)

InChIKey

XQGBFZVXDXLKFY-UHFFFAOYSA-N

Compound name

N-[5-[(1-benzylpiperidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]-2-ethoxynaphthalene-1-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]+	488.21148	212.0
[M+Na]+	510.19342	216.7
[M-H]-	486.19692	220.9
[M+NH4]+	505.23802	217.2
[M+K]+	526.16736	208.9
[M+H-H2O]+	470.20146	200.1
[M+HCOO]-	532.20240	225.1
[M+CH3COO]-	546.21805	218.4
[M+Na-2H]-	508.17887	212.8
[M]+	487.20365	212.6
[M]-	487.20475	212.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

488.21148

212.0

[M+Na]+

510.19342

216.7

[M-H]-

486.19692

220.9

[M+NH4]+

505.23802

217.2

[M+K]+

526.16736

208.9

[M+H-H2O]+

470.20146

200.1

[M+HCOO]-

532.20240

225.1

[M+CH3COO]-

546.21805

218.4

[M+Na-2H]-

508.17887

212.8

[M]+

487.20365

212.6

[M]-

487.20475

212.6

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

Schembl7483346

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe