CID 9571423

Nsc659270

Structural Information

Molecular Formula
C13H17F6N3OS
SMILES
CC1=C/C(=N\NC(=S)N)/C(C(C1)(C)C)C(C(F)(F)F)(C(F)(F)F)O
InChI
InChI=1S/C13H17F6N3OS/c1-6-4-7(21-22-9(20)24)8(10(2,3)5-6)11(23,12(14,15)16)13(17,18)19/h4,8,23H,5H2,1-3H3,(H3,20,22,24)/b21-7+
InChIKey
JFUDBCXCGILAGW-QPSGOUHRSA-N
Compound name
[(E)-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,5,5-trimethylcyclohex-2-en-1-ylidene]amino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

377.09964 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.10692 185.2
[M+Na]+ 400.08886 185.6
[M+NH4]+ 395.13346 186.4
[M+K]+ 416.06280 181.3
[M-H]- 376.09236 177.8
[M+Na-2H]- 398.07431 184.0
[M]+ 377.09909 182.9
[M]- 377.10019 182.9
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.