CID 116301

Morpholine, 4-(3,4,5-trimethoxybenzoyl)-thio-

Structural Information

Molecular Formula

C₁₄H₁₉NO₄S

SMILES

COC1=CC(=CC(=C1OC)OC)C(=O)N2CCSCC2

InChI

InChI=1S/C14H19NO4S/c1-17-11-8-10(9-12(18-2)13(11)19-3)14(16)15-4-6-20-7-5-15/h8-9H,4-7H2,1-3H3

InChIKey

IWUDGXPPUBECTD-UHFFFAOYSA-N

Compound name

thiomorpholin-4-yl-(3,4,5-trimethoxyphenyl)methanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 297.1035 Da
Monoisotopic Mass: 1.7
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]+	298.110776	166.3
[M+Na]+	320.092718	172.2
[M-H]-	296.096224	171.2
[M+NH4]+	315.137323	180.7
[M+K]+	336.066658	170.1
[M+H-H2O]+	280.100760	158.3
[M+HCOO]-	342.101701	180.0
[M+CH3COO]-	356.117351	200.4
[M+Na-2H]-	318.078166	165.7
[M]+	297.10295142	169.4
[M]-	297.10404858	169.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe