CID 3068122

Brn 4880707

Structural Information

Molecular Formula
C11H6Cl2F6N2
SMILES
C1[C@@H]2[C@H]([C@H]([C@H]1C(C2(C#N)C#N)(C(F)(F)F)C(F)(F)F)Cl)Cl
InChI
InChI=1S/C11H6Cl2F6N2/c12-6-4-1-5(7(6)13)9(10(14,15)16,11(17,18)19)8(4,2-20)3-21/h4-7H,1H2/t4-,5+,6-,7+/m1/s1
InChIKey
NTESZNJQNKSALM-UCROKIRRSA-N
Compound name
(1S,4R,5S,6R)-5,6-dichloro-3,3-bis(trifluoromethyl)bicyclo[2.2.1]heptane-2,2-dicarbonitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

349.98123 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.98851 163.9
[M+Na]+ 372.97045 178.3
[M-H]- 348.97395 162.9
[M+NH4]+ 368.01505 179.8
[M+K]+ 388.94439 167.4
[M+H-H2O]+ 332.97849 150.4
[M+HCOO]- 394.97943 164.0
[M+CH3COO]- 408.99508 230.7
[M+Na-2H]- 370.95590 164.5
[M]+ 349.98068 153.4
[M]- 349.98178 153.4
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.