CID 79246

5333-27-7

Structural Information

Molecular Formula
C9H9NO3
SMILES
CC1=C(C=C(C=C1)C(=O)C)[N+](=O)[O-]
InChI
InChI=1S/C9H9NO3/c1-6-3-4-8(7(2)11)5-9(6)10(12)13/h3-5H,1-2H3
InChIKey
YRBBMDOBWRUMEZ-UHFFFAOYSA-N
Compound name
1-(4-methyl-3-nitrophenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

201
Patents

179.05824 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.06552 134.3
[M+Na]+ 202.04746 142.5
[M-H]- 178.05096 138.7
[M+NH4]+ 197.09206 153.9
[M+K]+ 218.02140 137.3
[M+H-H2O]+ 162.05550 133.6
[M+HCOO]- 224.05644 159.6
[M+CH3COO]- 238.07209 176.6
[M+Na-2H]- 200.03291 140.8
[M]+ 179.05769 134.1
[M]- 179.05879 134.1
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

patents stripe