CID 56972244

1-(4-nitro-2-(trifluoromethyl)phenyl)ethanone

Structural Information

Molecular Formula
C9H6F3NO3
SMILES
CC(=O)C1=C(C=C(C=C1)[N+](=O)[O-])C(F)(F)F
InChI
InChI=1S/C9H6F3NO3/c1-5(14)7-3-2-6(13(15)16)4-8(7)9(10,11)12/h2-4H,1H3
InChIKey
YBLUIYFXRGYDJF-UHFFFAOYSA-N
Compound name
1-[4-nitro-2-(trifluoromethyl)phenyl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

31
Patents

233.02998 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.037256 140.6
[M+Na]+ 256.019198 149.4
[M-H]- 232.022704 141.1
[M+NH4]+ 251.063803 158.0
[M+K]+ 271.993138 143.4
[M+H-H2O]+ 216.027240 137.6
[M+HCOO]- 278.028181 161.2
[M+CH3COO]- 292.043831 184.5
[M+Na-2H]- 254.004646 146.7
[M]+ 233.02943142 136.2
[M]- 233.03052858 136.2
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

patents stripe