CID 3003375

Chembl316948

Structural Information

Molecular Formula
C17H18ClN3O3S
SMILES
CC(=O)NC1=CC=C(C=C1)NC(=S)NC2=CC(=C(C=C2OC)OC)Cl
InChI
InChI=1S/C17H18ClN3O3S/c1-10(22)19-11-4-6-12(7-5-11)20-17(25)21-14-8-13(18)15(23-2)9-16(14)24-3/h4-9H,1-3H3,(H,19,22)(H2,20,21,25)
InChIKey
UNHWWIUGEDJUKR-UHFFFAOYSA-N
Compound name
N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

379.07574 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.08302 186.4
[M+Na]+ 402.06496 193.0
[M-H]- 378.06846 193.4
[M+NH4]+ 397.10956 199.0
[M+K]+ 418.03890 187.5
[M+H-H2O]+ 362.07300 178.9
[M+HCOO]- 424.07394 201.9
[M+CH3COO]- 438.08959 222.6
[M+Na-2H]- 400.05041 186.6
[M]+ 379.07519 191.8
[M]- 379.07629 191.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe