CID 50986290

1-(2,4-dimethyl-3,5-dinitrophenyl)ethan-1-one

Structural Information

Molecular Formula
C10H10N2O5
SMILES
CC1=C(C(=C(C=C1C(=O)C)[N+](=O)[O-])C)[N+](=O)[O-]
InChI
InChI=1S/C10H10N2O5/c1-5-8(7(3)13)4-9(11(14)15)6(2)10(5)12(16)17/h4H,1-3H3
InChIKey
QBSQTWSZUGJUBI-UHFFFAOYSA-N
Compound name
1-(2,4-dimethyl-3,5-dinitrophenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

238.05898 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.066256 149.5
[M+Na]+ 261.048198 157.3
[M-H]- 237.051704 154.0
[M+NH4]+ 256.092803 165.5
[M+K]+ 277.022138 148.0
[M+H-H2O]+ 221.056240 152.8
[M+HCOO]- 283.057181 174.4
[M+CH3COO]- 297.072831 184.3
[M+Na-2H]- 259.033646 155.3
[M]+ 238.05843142 148.6
[M]- 238.05952858 148.6
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.