CID 9578698

Brn 0444737

Structural Information

Molecular Formula
C16H12ClF3N2O2
SMILES
C/C(=N\OC(=O)C1=C(N=CC=C1)Cl)/CC2=CC(=CC=C2)C(F)(F)F
InChI
InChI=1S/C16H12ClF3N2O2/c1-10(8-11-4-2-5-12(9-11)16(18,19)20)22-24-15(23)13-6-3-7-21-14(13)17/h2-7,9H,8H2,1H3/b22-10+
InChIKey
RWKKSSGKDOXXKB-LSHDLFTRSA-N
Compound name
[(E)-1-[3-(trifluoromethyl)phenyl]propan-2-ylideneamino] 2-chloropyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

356.05392 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.06120 175.9
[M+Na]+ 379.04314 184.6
[M-H]- 355.04664 178.7
[M+NH4]+ 374.08774 188.5
[M+K]+ 395.01708 179.1
[M+H-H2O]+ 339.05118 165.1
[M+HCOO]- 401.05212 190.3
[M+CH3COO]- 415.06777 214.5
[M+Na-2H]- 377.02859 178.7
[M]+ 356.05337 176.7
[M]- 356.05447 176.7
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.