CID 6481341

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

Structural Information

Molecular Formula
C33H35N3OS2
SMILES
CS/C(=C\C1=CC=C(C=C1)OC2=CC=C(C=C2)NC(=NCCC3=CC=CC=C3)SC)/NCCC4=CC=CC=C4
InChI
InChI=1S/C33H35N3OS2/c1-38-32(34-23-21-26-9-5-3-6-10-26)25-28-13-17-30(18-14-28)37-31-19-15-29(16-20-31)36-33(39-2)35-24-22-27-11-7-4-8-12-27/h3-20,25,34H,21-24H2,1-2H3,(H,35,36)/b32-25-
InChIKey
UETVRTYXCFIBDV-MKCFTUBBSA-N
Compound name
methyl N-[4-[4-[(Z)-2-methylsulfanyl-2-(2-phenylethylamino)ethenyl]phenoxy]phenyl]-N'-(2-phenylethyl)carbamimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

553.22217 Da
Monoisotopic Mass

8.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 554.22945 231.3
[M+Na]+ 576.21139 232.4
[M-H]- 552.21489 241.6
[M+NH4]+ 571.25599 235.3
[M+K]+ 592.18533 222.4
[M+H-H2O]+ 536.21943 219.1
[M+HCOO]- 598.22037 244.3
[M+CH3COO]- 612.23602 235.9
[M+Na-2H]- 574.19684 231.3
[M]+ 553.22162 233.1
[M]- 553.22272 233.1
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.