CID 3638407

288154-62-1

Structural Information

Molecular Formula
C17H17Cl2N3O2S
SMILES
CC(C(=O)NNC(=S)NCC1=CC=CC=C1)OC2=C(C=C(C=C2)Cl)Cl
InChI
InChI=1S/C17H17Cl2N3O2S/c1-11(24-15-8-7-13(18)9-14(15)19)16(23)21-22-17(25)20-10-12-5-3-2-4-6-12/h2-9,11H,10H2,1H3,(H,21,23)(H2,20,22,25)
InChIKey
OZDOZUZCTZQUMQ-UHFFFAOYSA-N
Compound name
1-benzyl-3-[2-(2,4-dichlorophenoxy)propanoylamino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

397.04184 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.04912 188.0
[M+Na]+ 420.03106 193.3
[M-H]- 396.03456 193.8
[M+NH4]+ 415.07566 200.0
[M+K]+ 436.00500 186.5
[M+H-H2O]+ 380.03910 181.7
[M+HCOO]- 442.04004 197.5
[M+CH3COO]- 456.05569 222.0
[M+Na-2H]- 418.01651 187.8
[M]+ 397.04129 192.0
[M]- 397.04239 192.0
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.