CID 6481344

Schembl7019453

Structural Information

Molecular Formula
C30H30N4OS2
SMILES
C1=CC=C(C=C1)CCNC(=S)NC2=CC=C(C=C2)OC3=CC=C(C=C3)NC(=S)NCCC4=CC=CC=C4
InChI
InChI=1S/C30H30N4OS2/c36-29(31-21-19-23-7-3-1-4-8-23)33-25-11-15-27(16-12-25)35-28-17-13-26(14-18-28)34-30(37)32-22-20-24-9-5-2-6-10-24/h1-18H,19-22H2,(H2,31,33,36)(H2,32,34,37)
InChIKey
KYRUFVWYEVWRPJ-UHFFFAOYSA-N
Compound name
1-(2-phenylethyl)-3-[4-[4-(2-phenylethylcarbamothioylamino)phenoxy]phenyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

526.1861 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 527.19338 218.2
[M+Na]+ 549.17532 219.4
[M-H]- 525.17882 227.5
[M+NH4]+ 544.21992 222.3
[M+K]+ 565.14926 209.2
[M+H-H2O]+ 509.18336 206.9
[M+HCOO]- 571.18430 231.7
[M+CH3COO]- 585.19995 223.1
[M+Na-2H]- 547.16077 220.9
[M]+ 526.18555 217.0
[M]- 526.18665 217.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.