CID 37137

35443-91-5

Structural Information

Molecular Formula
C11H4ClF6NO3
SMILES
C1=CC(=C(C=C1C(=O)C=C(C(F)(F)F)C(F)(F)F)[N+](=O)[O-])Cl
InChI
InChI=1S/C11H4ClF6NO3/c12-6-2-1-5(3-7(6)19(21)22)8(20)4-9(10(13,14)15)11(16,17)18/h1-4H
InChIKey
KAKYPTAPQSETLZ-UHFFFAOYSA-N
Compound name
1-(4-chloro-3-nitrophenyl)-4,4,4-trifluoro-3-(trifluoromethyl)but-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

346.9784 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.98568 159.0
[M+Na]+ 369.96762 168.2
[M-H]- 345.97112 155.4
[M+NH4]+ 365.01222 172.3
[M+K]+ 385.94156 159.1
[M+H-H2O]+ 329.97566 154.5
[M+HCOO]- 391.97660 169.1
[M+CH3COO]- 405.99225 201.4
[M+Na-2H]- 367.95307 162.4
[M]+ 346.97785 151.9
[M]- 346.97895 151.9
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.