CID 72137

Tolycaine

Structural Information

Molecular Formula

C₁₅H₂₂N₂O₃

SMILES

CCN(CC)CC(=O)NC1=C(C=CC=C1C(=O)OC)C

InChI

InChI=1S/C15H22N2O3/c1-5-17(6-2)10-13(18)16-14-11(3)8-7-9-12(14)15(19)20-4/h7-9H,5-6,10H2,1-4H3,(H,16,18)

InChIKey

UDKICLZCJWQTLS-UHFFFAOYSA-N

Compound name

methyl 2-[[2-(diethylamino)acetyl]amino]-3-methylbenzoate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 10
References: 2531
Patents: 278.16306 Da
Monoisotopic Mass: 2.7
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]+	279.17034	166.9
[M+Na]+	301.15228	172.1
[M-H]-	277.15578	171.7
[M+NH4]+	296.19688	183.2
[M+K]+	317.12622	171.6
[M+H-H2O]+	261.16032	159.4
[M+HCOO]-	323.16126	191.1
[M+CH3COO]-	337.17691	209.9
[M+Na-2H]-	299.13773	167.9
[M]+	278.16251	171.0
[M]-	278.16361	171.0

Literature stripe

literature stripe

Patent stripe

patents stripe