CID 3051100

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

Structural Information

Molecular Formula
C12H10F3N3
SMILES
CCCCNC1=C(C(=C(C(=C1F)C#N)F)F)C#N
InChI
InChI=1S/C12H10F3N3/c1-2-3-4-18-12-8(6-17)10(14)9(13)7(5-16)11(12)15/h18H,2-4H2,1H3
InChIKey
NZBOLLIAWKRZNT-UHFFFAOYSA-N
Compound name
2-(butylamino)-3,5,6-trifluorobenzene-1,4-dicarbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

253.08269 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.08997 152.9
[M+Na]+ 276.07191 163.2
[M-H]- 252.07541 154.0
[M+NH4]+ 271.11651 164.4
[M+K]+ 292.04585 159.8
[M+H-H2O]+ 236.07995 136.5
[M+HCOO]- 298.08089 164.4
[M+CH3COO]- 312.09654 227.3
[M+Na-2H]- 274.05736 153.2
[M]+ 253.08214 143.6
[M]- 253.08324 143.6
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.