CID 59100

4-heptanone, 2,6-bis(trifluoromethyl)-2,6-dihydroxy-1,1,1,7,7,7-hexafluoro-, oxime

Structural Information

Molecular Formula
C9H7F12NO3
SMILES
C(C(=NO)CC(C(F)(F)F)(C(F)(F)F)O)C(C(F)(F)F)(C(F)(F)F)O
InChI
InChI=1S/C9H7F12NO3/c10-6(11,12)4(23,7(13,14)15)1-3(22-25)2-5(24,8(16,17)18)9(19,20)21/h23-25H,1-2H2
InChIKey
XJGKGADPBJZEFZ-UHFFFAOYSA-N
Compound name
1,1,1,7,7,7-hexafluoro-4-hydroxyimino-2,6-bis(trifluoromethyl)heptane-2,6-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

405.02344 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.030716 173.4
[M+Na]+ 428.012658 180.7
[M-H]- 404.016164 161.5
[M+NH4]+ 423.057263 159.0
[M+K]+ 443.986598 177.9
[M+H-H2O]+ 388.020700 161.1
[M+HCOO]- 450.021641 170.6
[M+CH3COO]- 464.037291 216.1
[M+Na-2H]- 425.998106 176.7
[M]+ 405.02289142 150.1
[M]- 405.02398858 150.1
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.