CID 3602926

Schembl6442535

Structural Information

Molecular Formula
C21H18Cl2N4OS2
SMILES
COC1=C(C=C(C=C1)NC(=S)NC2=CC=C(C=C2)Cl)NC(=S)NC3=CC=C(C=C3)Cl
InChI
InChI=1S/C21H18Cl2N4OS2/c1-28-19-11-10-17(26-20(29)24-15-6-2-13(22)3-7-15)12-18(19)27-21(30)25-16-8-4-14(23)5-9-16/h2-12H,1H3,(H2,24,26,29)(H2,25,27,30)
InChIKey
XBOHGUFBDRWDIY-UHFFFAOYSA-N
Compound name
1-(4-chlorophenyl)-3-[3-[(4-chlorophenyl)carbamothioylamino]-4-methoxyphenyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

476.0299 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 477.03718 202.5
[M+Na]+ 499.01912 208.5
[M-H]- 475.02262 210.7
[M+NH4]+ 494.06372 211.5
[M+K]+ 514.99306 198.6
[M+H-H2O]+ 459.02716 195.6
[M+HCOO]- 521.02810 208.3
[M+CH3COO]- 535.04375 209.8
[M+Na-2H]- 497.00457 203.4
[M]+ 476.02935 205.8
[M]- 476.03045 205.8
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.