CID 57996

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

Structural Information

Molecular Formula
C11H6ClF6NO3
SMILES
C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)CC(C(F)(F)F)(C(F)(F)F)Cl
InChI
InChI=1S/C11H6ClF6NO3/c12-9(10(13,14)15,11(16,17)18)5-8(20)6-2-1-3-7(4-6)19(21)22/h1-4H,5H2
InChIKey
OOIROORZDLJFDN-UHFFFAOYSA-N
Compound name
3-chloro-4,4,4-trifluoro-1-(3-nitrophenyl)-3-(trifluoromethyl)butan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

348.99405 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.00133 160.7
[M+Na]+ 371.98327 169.2
[M-H]- 347.98677 157.0
[M+NH4]+ 367.02787 173.8
[M+K]+ 387.95721 160.7
[M+H-H2O]+ 331.99131 156.1
[M+HCOO]- 393.99225 169.9
[M+CH3COO]- 408.00790 201.7
[M+Na-2H]- 369.96872 167.2
[M]+ 348.99350 153.9
[M]- 348.99460 153.9
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.