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

29
Patents

233.02998 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.03726 140.6
[M+Na]+ 256.01920 149.4
[M-H]- 232.02270 141.1
[M+NH4]+ 251.06380 158.0
[M+K]+ 271.99314 143.4
[M+H-H2O]+ 216.02724 137.6
[M+HCOO]- 278.02818 161.2
[M+CH3COO]- 292.04383 184.5
[M+Na-2H]- 254.00465 146.7
[M]+ 233.02943 136.2
[M]- 233.03053 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