CID 36950

1-chloro-1,1-difluoro-6-methyl-2-trifluoromethyl-5-heptene-2,4-diol

Structural Information

Molecular Formula
C9H12ClF5O2
SMILES
CC(=CC(CC(C(F)(F)F)(C(F)(F)Cl)O)O)C
InChI
InChI=1S/C9H12ClF5O2/c1-5(2)3-6(16)4-7(17,8(10,11)12)9(13,14)15/h3,6,16-17H,4H2,1-2H3
InChIKey
HDOWUJIINVFPRZ-UHFFFAOYSA-N
Compound name
1-chloro-1,1-difluoro-6-methyl-2-(trifluoromethyl)hept-5-ene-2,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

282.0446 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.05188 151.4
[M+Na]+ 305.03382 158.8
[M-H]- 281.03732 142.8
[M+NH4]+ 300.07842 166.8
[M+K]+ 321.00776 154.4
[M+H-H2O]+ 265.04186 145.0
[M+HCOO]- 327.04280 155.8
[M+CH3COO]- 341.05845 193.4
[M+Na-2H]- 303.01927 153.2
[M]+ 282.04405 144.7
[M]- 282.04515 144.7
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.