CID 57993

Butyrophenone, 4'-chloro-3-hydroxy-3'-nitro-4,4,4-trifluoro-3-trifluoromethyl-

Structural Information

Molecular Formula
C11H6ClF6NO4
SMILES
C1=CC(=C(C=C1C(=O)CC(C(F)(F)F)(C(F)(F)F)O)[N+](=O)[O-])Cl
InChI
InChI=1S/C11H6ClF6NO4/c12-6-2-1-5(3-7(6)19(22)23)8(20)4-9(21,10(13,14)15)11(16,17)18/h1-3,21H,4H2
InChIKey
IMEGKGCTJXHJFZ-UHFFFAOYSA-N
Compound name
1-(4-chloro-3-nitrophenyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

364.98895 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.99623 162.2
[M+Na]+ 387.97817 171.0
[M-H]- 363.98167 157.5
[M+NH4]+ 383.02277 174.2
[M+K]+ 403.95211 162.4
[M+H-H2O]+ 347.98621 158.2
[M+HCOO]- 409.98715 170.3
[M+CH3COO]- 424.00280 202.2
[M+Na-2H]- 385.96362 168.2
[M]+ 364.98840 155.3
[M]- 364.98950 155.3
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.