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 175.3
[M+Na]+ 400.08886 181.3
[M-H]- 376.09236 169.9
[M+NH4]+ 395.13346 188.5
[M+K]+ 416.06280 176.8
[M+H-H2O]+ 360.09690 165.6
[M+HCOO]- 422.09784 180.9
[M+CH3COO]- 436.11349 221.6
[M+Na-2H]- 398.07431 175.4
[M]+ 377.09909 164.2
[M]- 377.10019 164.2
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.