CID 3000837

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

Structural Information

Molecular Formula
C28H24Cl2N4S2
SMILES
CC1=C(C=CC(=C1)C2=CC(=C(C=C2)NC(=S)NC3=CC=CC=C3Cl)C)NC(=S)NC4=CC=CC=C4Cl
InChI
InChI=1S/C28H24Cl2N4S2/c1-17-15-19(11-13-23(17)31-27(35)33-25-9-5-3-7-21(25)29)20-12-14-24(18(2)16-20)32-28(36)34-26-10-6-4-8-22(26)30/h3-16H,1-2H3,(H2,31,33,35)(H2,32,34,36)
InChIKey
HZWWUTDRFBZNPK-UHFFFAOYSA-N
Compound name
1-(2-chlorophenyl)-3-[4-[4-[(2-chlorophenyl)carbamothioylamino]-3-methylphenyl]-2-methylphenyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

550.082 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 551.08928 223.3
[M+Na]+ 573.07122 229.5
[M-H]- 549.07472 233.9
[M+NH4]+ 568.11582 229.4
[M+K]+ 589.04516 218.1
[M+H-H2O]+ 533.07926 215.1
[M+HCOO]- 595.08020 228.1
[M+CH3COO]- 609.09585 229.3
[M+Na-2H]- 571.05667 222.5
[M]+ 550.08145 226.4
[M]- 550.08255 226.4
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.