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 166.2
[M+Na]+ 362.03347 174.7
[M-H]- 338.03697 163.1
[M+NH4]+ 357.07807 177.7
[M+K]+ 378.00741 172.6
[M+H-H2O]+ 322.04151 148.5
[M+HCOO]- 384.04245 179.4
[M+CH3COO]- 398.05810 223.8
[M+Na-2H]- 360.01892 167.6
[M]+ 339.04370 154.6
[M]- 339.04480 154.6
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

No patent data available for this compound.