CID 9571420

Nsc659219

Structural Information

Molecular Formula
C9H11Cl2F4N3OS
SMILES
C1CC(/C(=N/NC(=S)N)/C1)C(C(F)(F)Cl)(C(F)(F)Cl)O
InChI
InChI=1S/C9H11Cl2F4N3OS/c10-8(12,13)7(19,9(11,14)15)4-2-1-3-5(4)17-18-6(16)20/h4,19H,1-3H2,(H3,16,18,20)/b17-5+
InChIKey
RJBNNYJHGGOJCR-YAXRCOADSA-N
Compound name
[(E)-[2-(1,3-dichloro-1,1,3,3-tetrafluoro-2-hydroxypropan-2-yl)cyclopentylidene]amino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

354.9936 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.00088 169.6
[M+Na]+ 377.98282 175.3
[M-H]- 353.98632 166.7
[M+NH4]+ 373.02742 184.4
[M+K]+ 393.95676 169.0
[M+H-H2O]+ 337.99086 162.6
[M+HCOO]- 399.99180 170.4
[M+CH3COO]- 414.00745 211.1
[M+Na-2H]- 375.96827 169.2
[M]+ 354.99305 162.6
[M]- 354.99415 162.6
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.