CID 11346

2'-nitroacetophenone

Structural Information

Molecular Formula
C8H7NO3
SMILES
CC(=O)C1=CC=CC=C1[N+](=O)[O-]
InChI
InChI=1S/C8H7NO3/c1-6(10)7-4-2-3-5-8(7)9(11)12/h2-5H,1H3
InChIKey
SUGXZLKUDLDTKX-UHFFFAOYSA-N
Compound name
1-(2-nitrophenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

1583
Patents

165.04259 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 166.04987 130.4
[M+Na]+ 188.03181 138.1
[M-H]- 164.03531 134.6
[M+NH4]+ 183.07641 150.2
[M+K]+ 204.00575 133.1
[M+H-H2O]+ 148.03985 129.6
[M+HCOO]- 210.04079 156.0
[M+CH3COO]- 224.05644 172.5
[M+Na-2H]- 186.01726 138.1
[M]+ 165.04204 129.4
[M]- 165.04314 129.4
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