PubChemLite - Schembl7478501 (C20H26N4O2S)

Structural Information

Molecular Formula

SMILES

CC1(C2CC[C@H](C1C2)CNC3=NN=C(S3)NC(=O)C4=CC=CC=C4OC)C

InChI

InChI=1S/C20H26N4O2S/c1-20(2)13-9-8-12(15(20)10-13)11-21-18-23-24-19(27-18)22-17(25)14-6-4-5-7-16(14)26-3/h4-7,12-13,15H,8-11H2,1-3H3,(H,21,23)(H,22,24,25)/t12-,13?,15?/m0/s1

InChIKey

FEGMIZZSDMPHDI-OPFPJEHXSA-N

Compound name

N-[5-[[(2R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]-1,3,4-thiadiazol-2-yl]-2-methoxybenzamide

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]+	387.18492	194.7
[M+Na]+	409.16686	196.9
[M-H]-	385.17036	195.8
[M+NH4]+	404.21146	204.6
[M+K]+	425.14080	196.9
[M+H-H2O]+	369.17490	181.4
[M+HCOO]-	431.17584	201.9
[M+CH3COO]-	445.19149	201.0
[M+Na-2H]-	407.15231	198.7
[M]+	386.17709	208.9
[M]-	386.17819	208.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

387.18492

194.7

[M+Na]+

409.16686

196.9

[M-H]-

385.17036

195.8

[M+NH4]+

404.21146

204.6

[M+K]+

425.14080

196.9

[M+H-H2O]+

369.17490

181.4

[M+HCOO]-

431.17584

201.9

[M+CH3COO]-

445.19149

201.0

[M+Na-2H]-

407.15231

198.7

[M]+

386.17709

208.9

[M]-

386.17819

208.9

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

Schembl7478501

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe