PubChemLite - Oatd-01 (C19H27ClN6O)

Structural Information

Molecular Formula

SMILES

C[C@H]1CN([C@H](CO1)CC2=CC=C(C=C2)Cl)C3CCN(CC3)C4=NNC(=N4)N

InChI

InChI=1S/C19H27ClN6O/c1-13-11-26(17(12-27-13)10-14-2-4-15(20)5-3-14)16-6-8-25(9-7-16)19-22-18(21)23-24-19/h2-5,13,16-17H,6-12H2,1H3,(H3,21,22,23,24)/t13-,17-/m0/s1

InChIKey

STWVLEKJQQRGMO-GUYCJALGSA-N

Compound name

3-[4-[(2S,5S)-5-[(4-chlorophenyl)methyl]-2-methylmorpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine

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]+	391.20076	198.7
[M+Na]+	413.18270	203.4
[M-H]-	389.18620	202.3
[M+NH4]+	408.22730	202.5
[M+K]+	429.15664	196.1
[M+H-H2O]+	373.19074	185.3
[M+HCOO]-	435.19168	202.5
[M+CH3COO]-	449.20733	204.0
[M+Na-2H]-	411.16815	194.5
[M]+	390.19293	191.6
[M]-	390.19403	191.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

391.20076

198.7

[M+Na]+

413.18270

203.4

[M-H]-

389.18620

202.3

[M+NH4]+

408.22730

202.5

[M+K]+

429.15664

196.1

[M+H-H2O]+

373.19074

185.3

[M+HCOO]-

435.19168

202.5

[M+CH3COO]-

449.20733

204.0

[M+Na-2H]-

411.16815

194.5

[M]+

390.19293

191.6

[M]-

390.19403

191.6

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

Oatd-01

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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