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]+ 327.947556 165.2
[M+Na]+ 349.929498 173.2
[M-H]- 325.933004 167.5
[M+NH4]+ 344.974103 180.4
[M+K]+ 365.903438 166.9
[M+H-H2O]+ 309.937540 162.2
[M+HCOO]- 371.938481 170.7
[M+CH3COO]- 385.954131 208.2
[M+Na-2H]- 347.914946 164.2
[M]+ 326.93973142 168.2
[M]- 326.94082858 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.