CID 65790

Tritiozine

Structural Information

Molecular Formula

C₁₄H₁₉NO₄S

SMILES

COC1=CC(=CC(=C1OC)OC)C(=S)N2CCOCC2

InChI

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

InChIKey

MVOUIYUWRXPNKD-UHFFFAOYSA-N

Compound name

morpholin-4-yl-(3,4,5-trimethoxyphenyl)methanethione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 47
References: 255
Patents: 297.1035 Da
Monoisotopic Mass: 1.5
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]+	298.11078	166.8
[M+Na]+	320.09272	178.4
[M+NH4]+	315.13732	174.0
[M+K]+	336.06666	171.3
[M-H]-	296.09622	170.7
[M+Na-2H]-	318.07817	171.3
[M]+	297.10295	169.9
[M]-	297.10405	169.9

Literature stripe

literature stripe

Patent stripe

patents stripe