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

1022
Patents

400.21844 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.22572 200.3
[M+Na]+ 423.20766 202.3
[M-H]- 399.21116 205.5
[M+NH4]+ 418.25226 210.9
[M+K]+ 439.18160 197.4
[M+H-H2O]+ 383.21570 190.8
[M+HCOO]- 445.21664 215.8
[M+CH3COO]- 459.23229 229.1
[M+Na-2H]- 421.19311 197.4
[M]+ 400.21789 204.1
[M]- 400.21899 204.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe