CID 9800985

Schembl6816036

Structural Information

Molecular Formula
C17H17Cl2N3O2S
SMILES
CCOC1=C(C=C(C=C1Cl)NC(=S)NC2=CC=C(C=C2)NC(=O)C)Cl
InChI
InChI=1S/C17H17Cl2N3O2S/c1-3-24-16-14(18)8-13(9-15(16)19)22-17(25)21-12-6-4-11(5-7-12)20-10(2)23/h4-9H,3H2,1-2H3,(H,20,23)(H2,21,22,25)
InChIKey
JHWBVIMCORQTMX-UHFFFAOYSA-N
Compound name
N-[4-[(3,5-dichloro-4-ethoxyphenyl)carbamothioylamino]phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

47
Patents

397.04184 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.04912 189.0
[M+Na]+ 420.03106 196.1
[M-H]- 396.03456 195.4
[M+NH4]+ 415.07566 201.6
[M+K]+ 436.00500 188.9
[M+H-H2O]+ 380.03910 182.9
[M+HCOO]- 442.04004 199.3
[M+CH3COO]- 456.05569 224.3
[M+Na-2H]- 418.01651 188.3
[M]+ 397.04129 194.3
[M]- 397.04239 194.3
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