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]+ 254.089966 152.9
[M+Na]+ 276.071908 163.2
[M-H]- 252.075414 154.0
[M+NH4]+ 271.116513 164.4
[M+K]+ 292.045848 159.8
[M+H-H2O]+ 236.079950 136.5
[M+HCOO]- 298.080891 164.4
[M+CH3COO]- 312.096541 227.3
[M+Na-2H]- 274.057356 153.2
[M]+ 253.08214142 143.6
[M]- 253.08323858 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.