CID 4235342

329699-91-4

Structural Information

Molecular Formula
C15H12Cl2FN3OS2
SMILES
C1=CC(=CC=C1SCC(=O)NNC(=S)NC2=CC(=C(C=C2)F)Cl)Cl
InChI
InChI=1S/C15H12Cl2FN3OS2/c16-9-1-4-11(5-2-9)24-8-14(22)20-21-15(23)19-10-3-6-13(18)12(17)7-10/h1-7H,8H2,(H,20,22)(H2,19,21,23)
InChIKey
LDCSJKCHUVTSKC-UHFFFAOYSA-N
Compound name
1-(3-chloro-4-fluorophenyl)-3-[[2-(4-chlorophenyl)sulfanylacetyl]amino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

402.9783 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.98558 180.7
[M+Na]+ 425.96752 187.7
[M-H]- 401.97102 185.1
[M+NH4]+ 421.01212 192.9
[M+K]+ 441.94146 178.4
[M+H-H2O]+ 385.97556 174.4
[M+HCOO]- 447.97650 184.8
[M+CH3COO]- 461.99215 220.9
[M+Na-2H]- 423.95297 180.4
[M]+ 402.97775 183.1
[M]- 402.97885 183.1
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.