CID 34051

Tolindate

Structural Information

Molecular Formula

C₁₈H₁₉NOS

SMILES

CC1=CC(=CC=C1)N(C)C(=S)OC2=CC3=C(CCC3)C=C2

InChI

InChI=1S/C18H19NOS/c1-13-5-3-8-16(11-13)19(2)18(21)20-17-10-9-14-6-4-7-15(14)12-17/h3,5,8-12H,4,6-7H2,1-2H3

InChIKey

ANJNOJFLVNXCHT-UHFFFAOYSA-N

Compound name

O-(2,3-dihydro-1H-inden-5-yl) N-methyl-N-(3-methylphenyl)carbamothioate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 10
References: 2009
Patents: 297.11874 Da
Monoisotopic Mass: 5.0
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]+	298.126016	170.4
[M+Na]+	320.107958	177.3
[M-H]-	296.111464	179.4
[M+NH4]+	315.152563	189.6
[M+K]+	336.081898	173.3
[M+H-H2O]+	280.116000	163.4
[M+HCOO]-	342.116941	188.5
[M+CH3COO]-	356.132591	182.3
[M+Na-2H]-	318.093406	170.5
[M]+	297.11819142	172.9
[M]-	297.11928858	172.9

Literature stripe

literature stripe

Patent stripe

patents stripe