CID 6483426

Schembl9871272

Structural Information

Molecular Formula

C₂₁H₂₆N₂O₂S

SMILES

CC1=NOC(=C1)CCCCCCCOC2=CC=C(C=C2)C3=CSC(=N3)C

InChI

InChI=1S/C21H26N2O2S/c1-16-14-20(25-23-16)8-6-4-3-5-7-13-24-19-11-9-18(10-12-19)21-15-26-17(2)22-21/h9-12,14-15H,3-8,13H2,1-2H3

InChIKey

CIDJIBXRVUZCHG-UHFFFAOYSA-N

Compound name

3-methyl-5-[7-[4-(2-methyl-1,3-thiazol-4-yl)phenoxy]heptyl]-1,2-oxazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 370.1715 Da
Monoisotopic Mass: 6.0
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]+	371.178776	189.2
[M+Na]+	393.160718	198.7
[M-H]-	369.164224	198.2
[M+NH4]+	388.205323	202.4
[M+K]+	409.134658	194.2
[M+H-H2O]+	353.168760	180.9
[M+HCOO]-	415.169701	208.1
[M+CH3COO]-	429.185351	214.6
[M+Na-2H]-	391.146166	186.9
[M]+	370.17095142	199.2
[M]-	370.17204858	199.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe