CID 100543

1,4-benzenedicarbonitrile, 6-(hexylamino)-2,3,5-trifluoro-

Structural Information

Molecular Formula
C14H14F3N3
SMILES
CCCCCCNC1=C(C(=C(C(=C1F)C#N)F)F)C#N
InChI
InChI=1S/C14H14F3N3/c1-2-3-4-5-6-20-14-10(8-19)12(16)11(15)9(7-18)13(14)17/h20H,2-6H2,1H3
InChIKey
QETVGVDKHDGGEW-UHFFFAOYSA-N
Compound name
2,3,5-trifluoro-6-(hexylamino)benzene-1,4-dicarbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

281.11398 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.12126 158.3
[M+Na]+ 304.10320 168.0
[M-H]- 280.10670 159.1
[M+NH4]+ 299.14780 169.0
[M+K]+ 320.07714 164.3
[M+H-H2O]+ 264.11124 141.6
[M+HCOO]- 326.11218 169.3
[M+CH3COO]- 340.12783 231.1
[M+Na-2H]- 302.08865 157.9
[M]+ 281.11343 149.4
[M]- 281.11453 149.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.