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]+ 208.09682 144.6
[M+Na]+ 230.07876 150.7
[M-H]- 206.08226 148.3
[M+NH4]+ 225.12336 162.7
[M+K]+ 246.05270 145.5
[M+H-H2O]+ 190.08680 143.3
[M+HCOO]- 252.08774 168.2
[M+CH3COO]- 266.10339 182.4
[M+Na-2H]- 228.06421 149.4
[M]+ 207.08899 144.0
[M]- 207.09009 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.