CID 37582

36937-90-3

Structural Information

Molecular Formula
C11H5F3N2
SMILES
C1=CC(=CC(=C1)C(F)(F)F)C=C(C#N)C#N
InChI
InChI=1S/C11H5F3N2/c12-11(13,14)10-3-1-2-8(5-10)4-9(6-15)7-16/h1-5H
InChIKey
IAGXCFRBKLIQIR-UHFFFAOYSA-N
Compound name
2-[[3-(trifluoromethyl)phenyl]methylidene]propanedinitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

28
Patents

222.04048 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.04776 156.1
[M+Na]+ 245.02970 165.6
[M-H]- 221.03320 156.7
[M+NH4]+ 240.07430 167.8
[M+K]+ 261.00364 161.5
[M+H-H2O]+ 205.03774 139.5
[M+HCOO]- 267.03868 165.4
[M+CH3COO]- 281.05433 218.6
[M+Na-2H]- 243.01515 157.1
[M]+ 222.03993 144.6
[M]- 222.04103 144.6
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

patents stripe