CID 60996641

3-methyl-4-(2-nitrophenyl)butan-2-one

Structural Information

Molecular Formula
C11H13NO3
SMILES
CC(CC1=CC=CC=C1[N+](=O)[O-])C(=O)C
InChI
InChI=1S/C11H13NO3/c1-8(9(2)13)7-10-5-3-4-6-11(10)12(14)15/h3-6,8H,7H2,1-2H3
InChIKey
FYBUTKJHAJQBGJ-UHFFFAOYSA-N
Compound name
3-methyl-4-(2-nitrophenyl)butan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

207.08954 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 208.096816 144.6
[M+Na]+ 230.078758 150.7
[M-H]- 206.082264 148.3
[M+NH4]+ 225.123363 162.7
[M+K]+ 246.052698 145.5
[M+H-H2O]+ 190.086800 143.3
[M+HCOO]- 252.087741 168.2
[M+CH3COO]- 266.103391 182.4
[M+Na-2H]- 228.064206 149.4
[M]+ 207.08899142 144.0
[M]- 207.09008858 144.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.