CID 3000829

[(4-methoxyphenyl)amino]({4-[4-({[(4-methoxyphenyl)amino]thioxomethyl}amino)-3-methylphenyl]-2-methylphenyl}amino)methane-1-thione

Structural Information

Molecular Formula
C30H30N4O2S2
SMILES
CC1=C(C=CC(=C1)C2=CC(=C(C=C2)NC(=S)NC3=CC=C(C=C3)OC)C)NC(=S)NC4=CC=C(C=C4)OC
InChI
InChI=1S/C30H30N4O2S2/c1-19-17-21(5-15-27(19)33-29(37)31-23-7-11-25(35-3)12-8-23)22-6-16-28(20(2)18-22)34-30(38)32-24-9-13-26(36-4)14-10-24/h5-18H,1-4H3,(H2,31,33,37)(H2,32,34,38)
InChIKey
BVOXOLHXWAVKKG-UHFFFAOYSA-N
Compound name
1-(4-methoxyphenyl)-3-[4-[4-[(4-methoxyphenyl)carbamothioylamino]-3-methylphenyl]-2-methylphenyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

542.181 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 543.18828 227.3
[M+Na]+ 565.17022 230.9
[M-H]- 541.17372 237.9
[M+NH4]+ 560.21482 231.5
[M+K]+ 581.14416 221.9
[M+H-H2O]+ 525.17826 215.9
[M+HCOO]- 587.17920 240.4
[M+CH3COO]- 601.19485 257.2
[M+Na-2H]- 563.15567 227.0
[M]+ 542.18045 228.9
[M]- 542.18155 228.9
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.