CID 6481335

3-[4-[4-[(z)-2-anilino-2-methylsulfanyl-vinyl]phenoxy]phenyl]-2-methyl-1-phenyl-isothiourea

Structural Information

Molecular Formula
C29H27N3OS2
SMILES
CS/C(=C\C1=CC=C(C=C1)OC2=CC=C(C=C2)N=C(NC3=CC=CC=C3)SC)/NC4=CC=CC=C4
InChI
InChI=1S/C29H27N3OS2/c1-34-28(30-23-9-5-3-6-10-23)21-22-13-17-26(18-14-22)33-27-19-15-25(16-20-27)32-29(35-2)31-24-11-7-4-8-12-24/h3-21,30H,1-2H3,(H,31,32)/b28-21-
InChIKey
WYTJRYWDLGBEPE-HFTWOUSFSA-N
Compound name
methyl N'-[4-[4-[(Z)-2-anilino-2-methylsulfanylethenyl]phenoxy]phenyl]-N-phenylcarbamimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

497.15955 Da
Monoisotopic Mass

8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 498.16683 216.4
[M+Na]+ 520.14877 219.4
[M-H]- 496.15227 227.6
[M+NH4]+ 515.19337 222.7
[M+K]+ 536.12271 210.1
[M+H-H2O]+ 480.15681 205.0
[M+HCOO]- 542.15775 230.7
[M+CH3COO]- 556.17340 222.7
[M+Na-2H]- 518.13422 218.0
[M]+ 497.15900 217.1
[M]- 497.16010 217.1
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.