CID 165950247

4-ethynyl-1,1-difluorocycloheptane

Structural Information

Molecular Formula
C9H12F2
SMILES
C#CC1CCCC(CC1)(F)F
InChI
InChI=1S/C9H12F2/c1-2-8-4-3-6-9(10,11)7-5-8/h1,8H,3-7H2
InChIKey
AGBHRRITCTWWQD-UHFFFAOYSA-N
Compound name
4-ethynyl-1,1-difluorocycloheptane
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 120.1
[M+Na]+ 181.07993 127.6
[M-H]- 157.08343 121.1
[M+NH4]+ 176.12453 139.2
[M+K]+ 197.05387 126.6
[M+H-H2O]+ 141.08797 109.5
[M+HCOO]- 203.08891 133.2
[M+CH3COO]- 217.10456 187.5
[M+Na-2H]- 179.06538 124.7
[M]+ 158.09016 106.9
[M]- 158.09126 106.9
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.