CID 26533

Tiletamine

Structural Information

Molecular Formula

C₁₂H₁₇NOS

SMILES

CCNC1(CCCCC1=O)C2=CC=CS2

InChI

InChI=1S/C12H17NOS/c1-2-13-12(11-7-5-9-15-11)8-4-3-6-10(12)14/h5,7,9,13H,2-4,6,8H2,1H3

InChIKey

QAXBVGVYDCAVLV-UHFFFAOYSA-N

Compound name

2-(ethylamino)-2-thiophen-2-ylcyclohexan-1-one

Related CIDs

2D Structure

compound 2d structure

8
Annotation Hits: 449
References: 6960
Patents: 223.10309 Da
Monoisotopic Mass: 2.0
XlogP (predicted)

Profile

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]+	224.11037	149.6
[M+Na]+	246.09231	155.6
[M-H]-	222.09581	155.9
[M+NH4]+	241.13691	171.7
[M+K]+	262.06625	152.3
[M+H-H2O]+	206.10035	143.8
[M+HCOO]-	268.10129	167.4
[M+CH3COO]-	282.11694	187.4
[M+Na-2H]-	244.07776	151.4
[M]+	223.10254	147.7
[M]-	223.10364	147.7

Literature stripe

literature stripe

Patent stripe

patents stripe