CID 14268876

1-(2,3-difluoro-6-nitrophenyl)propan-2-one

Structural Information

Molecular Formula
C9H7F2NO3
SMILES
CC(=O)CC1=C(C=CC(=C1F)F)[N+](=O)[O-]
InChI
InChI=1S/C9H7F2NO3/c1-5(13)4-6-8(12(14)15)3-2-7(10)9(6)11/h2-3H,4H2,1H3
InChIKey
ICTSDDZTPXZWEM-UHFFFAOYSA-N
Compound name
1-(2,3-difluoro-6-nitrophenyl)propan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

152
Patents

215.0394 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 216.046676 138.6
[M+Na]+ 238.028618 147.7
[M-H]- 214.032124 140.4
[M+NH4]+ 233.073223 156.8
[M+K]+ 254.002558 141.6
[M+H-H2O]+ 198.036660 136.0
[M+HCOO]- 260.037601 161.7
[M+CH3COO]- 274.053251 183.3
[M+Na-2H]- 236.014066 143.3
[M]+ 215.03885142 136.4
[M]- 215.03994858 136.4
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