CID 3024546

96159-92-1

Structural Information

Molecular Formula

C₁₂H₁₅NO₃S

SMILES

COC1=CC(=CC(=C1OC)OC)C2=NCCS2

InChI

InChI=1S/C12H15NO3S/c1-14-9-6-8(12-13-4-5-17-12)7-10(15-2)11(9)16-3/h6-7H,4-5H2,1-3H3

InChIKey

QXBQKBAGRFODPD-UHFFFAOYSA-N

Compound name

2-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,3-thiazole

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 2
Patents: 253.07727 Da
Monoisotopic Mass: 1.9
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]+	254.084546	154.5
[M+Na]+	276.066488	163.9
[M-H]-	252.069994	160.8
[M+NH4]+	271.111093	173.2
[M+K]+	292.040428	161.6
[M+H-H2O]+	236.074530	147.7
[M+HCOO]-	298.075471	173.4
[M+CH3COO]-	312.091121	192.1
[M+Na-2H]-	274.051936	155.1
[M]+	253.07672142	160.7
[M]-	253.07781858	160.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe