CID 9588429

100482-82-4

Structural Information

Molecular Formula
C6H7Cl2F4N3OS
SMILES
C(/C=N/C(=S)NN)C(C(F)(F)Cl)(C(F)(F)Cl)O
InChI
InChI=1S/C6H7Cl2F4N3OS/c7-5(9,10)4(16,6(8,11)12)1-2-14-3(17)15-13/h2,16H,1,13H2,(H,15,17)/b14-2+
InChIKey
UGZDNTMXESDINT-JLZUIIAYSA-N
Compound name
(3E)-1-amino-3-[4-chloro-3-[chloro(difluoro)methyl]-4,4-difluoro-3-hydroxybutylidene]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

314.9623 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.96958 155.9
[M+Na]+ 337.95152 162.5
[M-H]- 313.95502 150.4
[M+NH4]+ 332.99612 170.7
[M+K]+ 353.92546 156.5
[M+H-H2O]+ 297.95956 149.4
[M+HCOO]- 359.96050 158.2
[M+CH3COO]- 373.97615 204.3
[M+Na-2H]- 335.93697 158.0
[M]+ 314.96175 151.1
[M]- 314.96285 151.1
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.