CID 4118318

882749-28-2

Structural Information

Molecular Formula
C17H17ClFN3O3S
SMILES
COC1=C(C=C(C=C1)CC(=O)NNC(=S)NC2=CC(=C(C=C2)F)Cl)OC
InChI
InChI=1S/C17H17ClFN3O3S/c1-24-14-6-3-10(7-15(14)25-2)8-16(23)21-22-17(26)20-11-4-5-13(19)12(18)9-11/h3-7,9H,8H2,1-2H3,(H,21,23)(H2,20,22,26)
InChIKey
YZZZGMMUYITTDE-UHFFFAOYSA-N
Compound name
1-(3-chloro-4-fluorophenyl)-3-[[2-(3,4-dimethoxyphenyl)acetyl]amino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

397.0663 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.07358 188.4
[M+Na]+ 420.05552 195.1
[M-H]- 396.05902 193.9
[M+NH4]+ 415.10012 200.3
[M+K]+ 436.02946 189.1
[M+H-H2O]+ 380.06356 179.9
[M+HCOO]- 442.06450 202.9
[M+CH3COO]- 456.08015 224.6
[M+Na-2H]- 418.04097 188.1
[M]+ 397.06575 192.7
[M]- 397.06685 192.7
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.