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]+ 406.03072 173.4
[M+Na]+ 428.01266 180.7
[M-H]- 404.01616 161.5
[M+NH4]+ 423.05726 159.0
[M+K]+ 443.98660 177.9
[M+H-H2O]+ 388.02070 161.1
[M+HCOO]- 450.02164 170.6
[M+CH3COO]- 464.03729 216.1
[M+Na-2H]- 425.99811 176.7
[M]+ 405.02289 150.1
[M]- 405.02399 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.