CID 94833

614-21-1

Structural Information

Molecular Formula
C8H7NO3
SMILES
C1=CC=C(C=C1)C(=O)C[N+](=O)[O-]
InChI
InChI=1S/C8H7NO3/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-5H,6H2
InChIKey
JTWHVBNYYWFXSI-UHFFFAOYSA-N
Compound name
2-nitro-1-phenylethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

1991
Patents

165.04259 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 166.049866 131.4
[M+Na]+ 188.031808 138.1
[M-H]- 164.035314 135.1
[M+NH4]+ 183.076413 150.8
[M+K]+ 204.005748 133.1
[M+H-H2O]+ 148.039850 130.2
[M+HCOO]- 210.040791 156.9
[M+CH3COO]- 224.056441 171.4
[M+Na-2H]- 186.017256 139.6
[M]+ 165.04204142 129.9
[M]- 165.04313858 129.9
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