CID 2732210

882749-31-7

Structural Information

Molecular Formula
C17H18ClN3O3S
SMILES
COC1=C(C=C(C=C1)CC(=O)NNC(=S)NC2=CC=C(C=C2)Cl)OC
InChI
InChI=1S/C17H18ClN3O3S/c1-23-14-8-3-11(9-15(14)24-2)10-16(22)20-21-17(25)19-13-6-4-12(18)5-7-13/h3-9H,10H2,1-2H3,(H,20,22)(H2,19,21,25)
InChIKey
NDEUPAPKULRYHJ-UHFFFAOYSA-N
Compound name
1-(4-chlorophenyl)-3-[[2-(3,4-dimethoxyphenyl)acetyl]amino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

379.07574 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.08302 186.2
[M+Na]+ 402.06496 192.1
[M-H]- 378.06846 192.9
[M+NH4]+ 397.10956 198.7
[M+K]+ 418.03890 186.5
[M+H-H2O]+ 362.07300 178.6
[M+HCOO]- 424.07394 201.8
[M+CH3COO]- 438.08959 220.7
[M+Na-2H]- 400.05041 187.1
[M]+ 379.07519 191.1
[M]- 379.07629 191.1
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.