CID 105530291

2305255-38-1

Structural Information

Molecular Formula
C8H12F2N2
SMILES
C1CNCCC(C1CC#N)(F)F
InChI
InChI=1S/C8H12F2N2/c9-8(10)3-6-12-5-2-7(8)1-4-11/h7,12H,1-3,5-6H2
InChIKey
JNUMNGJILNJDSA-UHFFFAOYSA-N
Compound name
2-(5,5-difluoroazepan-4-yl)acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

174.09685 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 175.10413 123.8
[M+Na]+ 197.08607 130.4
[M-H]- 173.08957 123.0
[M+NH4]+ 192.13067 140.6
[M+K]+ 213.06001 130.4
[M+H-H2O]+ 157.09411 110.7
[M+HCOO]- 219.09505 136.5
[M+CH3COO]- 233.11070 191.1
[M+Na-2H]- 195.07152 128.7
[M]+ 174.09630 109.8
[M]- 174.09740 109.8
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.