CID 5383032

Nsc160054

Structural Information

Molecular Formula
C9H7F6NO2S
SMILES
C1=CSC(=C1)/C(=N\O)/CC(C(F)(F)F)(C(F)(F)F)O
InChI
InChI=1S/C9H7F6NO2S/c10-8(11,12)7(17,9(13,14)15)4-5(16-18)6-2-1-3-19-6/h1-3,17-18H,4H2/b16-5-
InChIKey
ITGUSLGHWMHJRN-BNCCVWRVSA-N
Compound name
(4Z)-1,1,1-trifluoro-4-hydroxyimino-4-thiophen-2-yl-2-(trifluoromethyl)butan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

307.01016 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.01744 156.8
[M+Na]+ 329.99938 164.1
[M-H]- 306.00288 151.4
[M+NH4]+ 325.04398 172.5
[M+K]+ 345.97332 160.5
[M+H-H2O]+ 290.00742 147.0
[M+HCOO]- 352.00836 165.0
[M+CH3COO]- 366.02401 197.5
[M+Na-2H]- 327.98483 158.3
[M]+ 307.00961 149.4
[M]- 307.01071 149.4
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.