CID 6481333

Schembl6441154

Structural Information

Molecular Formula
C21H18Cl2N4S2
SMILES
CC1=C(C=C(C=C1)NC(=S)NC2=CC=C(C=C2)Cl)NC(=S)NC3=CC=C(C=C3)Cl
InChI
InChI=1S/C21H18Cl2N4S2/c1-13-2-7-18(26-20(28)24-16-8-3-14(22)4-9-16)12-19(13)27-21(29)25-17-10-5-15(23)6-11-17/h2-12H,1H3,(H2,24,26,28)(H2,25,27,29)
InChIKey
PENVPDOXTHLNEB-UHFFFAOYSA-N
Compound name
1-(4-chlorophenyl)-3-[3-[(4-chlorophenyl)carbamothioylamino]-4-methylphenyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

460.035 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.04228 199.9
[M+Na]+ 483.02422 206.2
[M-H]- 459.02772 208.1
[M+NH4]+ 478.06882 209.6
[M+K]+ 498.99816 195.6
[M+H-H2O]+ 443.03226 193.1
[M+HCOO]- 505.03320 205.4
[M+CH3COO]- 519.04885 207.3
[M+Na-2H]- 481.00967 200.4
[M]+ 460.03445 201.9
[M]- 460.03555 201.9
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.