CID 15954877

Schembl6819571

Structural Information

Molecular Formula
C17H17Cl2N3O3S
SMILES
CC(=O)NC1=C(C=C(C=C1)NC(=S)NC2=CC(=C(C=C2OC)OC)Cl)Cl
InChI
InChI=1S/C17H17Cl2N3O3S/c1-9(23)20-13-5-4-10(6-11(13)18)21-17(26)22-14-7-12(19)15(24-2)8-16(14)25-3/h4-8H,1-3H3,(H,20,23)(H2,21,22,26)
InChIKey
KHEXVDMWIAFDOU-UHFFFAOYSA-N
Compound name
N-[2-chloro-4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

47
Patents

413.03677 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.04405 191.7
[M+Na]+ 436.02599 199.4
[M-H]- 412.02949 198.5
[M+NH4]+ 431.07059 203.8
[M+K]+ 451.99993 193.0
[M+H-H2O]+ 396.03403 185.7
[M+HCOO]- 458.03497 202.3
[M+CH3COO]- 472.05062 227.7
[M+Na-2H]- 434.01144 190.6
[M]+ 413.03622 198.8
[M]- 413.03732 198.8
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

patents stripe