CID 9578449

Acetic acid, ((3,5-bis(trifluoromethyl)phenyl)hydrazono)cyano-, methyl ester

Structural Information

Molecular Formula
C12H7F6N3O2
SMILES
COC(=O)/C(=N/NC1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)/C#N
InChI
InChI=1S/C12H7F6N3O2/c1-23-10(22)9(5-19)21-20-8-3-6(11(13,14)15)2-7(4-8)12(16,17)18/h2-4,20H,1H3/b21-9+
InChIKey
CNRQXCFEYFNRQZ-ZVBGSRNCSA-N
Compound name
methyl (2E)-2-[[3,5-bis(trifluoromethyl)phenyl]hydrazinylidene]-2-cyanoacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

339.04425 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.05153 177.9
[M+Na]+ 362.03347 182.1
[M+NH4]+ 357.07807 176.5
[M+K]+ 378.00741 175.8
[M-H]- 338.03697 165.7
[M+Na-2H]- 360.01892 175.8
[M]+ 339.04370 174.0
[M]- 339.04480 174.0
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.