CID 473037

2(3h)-benzoxazolone, 6-(4-nitrobenzoyl)-

Structural Information

Molecular Formula
C14H8N2O5
SMILES
C1=CC(=CC=C1C(=O)C2=CC3=C(C=C2)NC(=O)O3)[N+](=O)[O-]
InChI
InChI=1S/C14H8N2O5/c17-13(8-1-4-10(5-2-8)16(19)20)9-3-6-11-12(7-9)21-14(18)15-11/h1-7H,(H,15,18)
InChIKey
HZLIHXZPRJNPRW-UHFFFAOYSA-N
Compound name
6-(4-nitrobenzoyl)-3H-1,3-benzoxazol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

284.04333 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.05061 157.8
[M+Na]+ 307.03255 166.7
[M-H]- 283.03605 164.8
[M+NH4]+ 302.07715 171.7
[M+K]+ 323.00649 159.6
[M+H-H2O]+ 267.04059 154.7
[M+HCOO]- 329.04153 181.1
[M+CH3COO]- 343.05718 189.9
[M+Na-2H]- 305.01800 166.0
[M]+ 284.04278 159.0
[M]- 284.04388 159.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.