CID 4689441

1-(2-(2,4,5-trichlorophenoxy)acetyl)-3-thiosemicarbazide

Structural Information

Molecular Formula
C9H8Cl3N3O2S
SMILES
C1=C(C(=CC(=C1Cl)Cl)Cl)OCC(=O)NNC(=S)N
InChI
InChI=1S/C9H8Cl3N3O2S/c10-4-1-6(12)7(2-5(4)11)17-3-8(16)14-15-9(13)18/h1-2H,3H2,(H,14,16)(H3,13,15,18)
InChIKey
OGGOJPULUQREEI-UHFFFAOYSA-N
Compound name
[[2-(2,4,5-trichlorophenoxy)acetyl]amino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

326.94028 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.94756 165.2
[M+Na]+ 349.92950 173.2
[M-H]- 325.93300 167.5
[M+NH4]+ 344.97410 180.4
[M+K]+ 365.90344 166.9
[M+H-H2O]+ 309.93754 162.2
[M+HCOO]- 371.93848 170.7
[M+CH3COO]- 385.95413 208.2
[M+Na-2H]- 347.91495 164.2
[M]+ 326.93973 168.2
[M]- 326.94083 168.2
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.