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]+ 239.06626 149.5
[M+Na]+ 261.04820 157.3
[M-H]- 237.05170 154.0
[M+NH4]+ 256.09280 165.5
[M+K]+ 277.02214 148.0
[M+H-H2O]+ 221.05624 152.8
[M+HCOO]- 283.05718 174.5
[M+CH3COO]- 297.07283 184.3
[M+Na-2H]- 259.03365 155.3
[M]+ 238.05843 148.6
[M]- 238.05953 148.7
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.