CID 3001386

Isoxyl

Structural Information

Molecular Formula

C₂₃H₃₂N₂O₂S

SMILES

CC(C)CCOC1=CC=C(C=C1)NC(=S)NC2=CC=C(C=C2)OCCC(C)C

InChI

InChI=1S/C23H32N2O2S/c1-17(2)13-15-26-21-9-5-19(6-10-21)24-23(28)25-20-7-11-22(12-8-20)27-16-14-18(3)4/h5-12,17-18H,13-16H2,1-4H3,(H2,24,25,28)

InChIKey

BWBONKHPVHMQHE-UHFFFAOYSA-N

Compound name

1,3-bis[4-(3-methylbutoxy)phenyl]thiourea

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 169
References: 1011
Patents: 400.21844 Da
Monoisotopic Mass: 6.4
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]+	401.22572	199.6
[M+Na]+	423.20766	209.1
[M+NH4]+	418.25226	206.1
[M+K]+	439.18160	200.0
[M-H]-	399.21116	204.1
[M+Na-2H]-	421.19311	205.4
[M]+	400.21789	202.5
[M]-	400.21899	202.5

Literature stripe

literature stripe

Patent stripe

patents stripe