CID 9845355

Schembl6815435

Structural Information

Molecular Formula
C19H21Cl2N3O2S
SMILES
CCCCOC1=C(C=C(C=C1Cl)NC(=S)NC2=CC=C(C=C2)NC(=O)C)Cl
InChI
InChI=1S/C19H21Cl2N3O2S/c1-3-4-9-26-18-16(20)10-15(11-17(18)21)24-19(27)23-14-7-5-13(6-8-14)22-12(2)25/h5-8,10-11H,3-4,9H2,1-2H3,(H,22,25)(H2,23,24,27)
InChIKey
TVANJPFYXSWEOX-UHFFFAOYSA-N
Compound name
N-[4-[(4-butoxy-3,5-dichlorophenyl)carbamothioylamino]phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

44
Patents

425.07315 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 426.08043 197.4
[M+Na]+ 448.06237 203.7
[M-H]- 424.06587 203.4
[M+NH4]+ 443.10697 208.9
[M+K]+ 464.03631 196.1
[M+H-H2O]+ 408.07041 190.9
[M+HCOO]- 470.07135 207.2
[M+CH3COO]- 484.08700 230.0
[M+Na-2H]- 446.04782 195.8
[M]+ 425.07260 203.4
[M]- 425.07370 203.4
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

patents stripe