CID 165651318

1-ethynyl-4,4-difluoro-1-methylcyclohexane

Structural Information

Molecular Formula
C9H12F2
SMILES
CC1(CCC(CC1)(F)F)C#C
InChI
InChI=1S/C9H12F2/c1-3-8(2)4-6-9(10,11)7-5-8/h1H,4-7H2,2H3
InChIKey
LPEJNOWGFGBCPV-UHFFFAOYSA-N
Compound name
1-ethynyl-4,4-difluoro-1-methylcyclohexane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

158.09071 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 159.09799 127.3
[M+Na]+ 181.07993 138.0
[M-H]- 157.08343 127.9
[M+NH4]+ 176.12453 149.8
[M+K]+ 197.05387 133.0
[M+H-H2O]+ 141.08797 116.6
[M+HCOO]- 203.08891 140.9
[M+CH3COO]- 217.10456 185.5
[M+Na-2H]- 179.06538 132.8
[M]+ 158.09016 116.7
[M]- 158.09126 116.7
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.