CID 15933958

28955-71-7

Structural Information

Molecular Formula
C7H4N2O4
SMILES
C1=CC(=C2C(=C1)OC(=O)N2)[N+](=O)[O-]
InChI
InChI=1S/C7H4N2O4/c10-7-8-6-4(9(11)12)2-1-3-5(6)13-7/h1-3H,(H,8,10)
InChIKey
IXZMRVOOBBPFIZ-UHFFFAOYSA-N
Compound name
4-nitro-3H-1,3-benzoxazol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

42
Patents

180.0171 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.02438 128.4
[M+Na]+ 203.00632 139.0
[M-H]- 179.00982 132.4
[M+NH4]+ 198.05092 147.3
[M+K]+ 218.98026 133.3
[M+H-H2O]+ 163.01436 127.3
[M+HCOO]- 225.01530 153.7
[M+CH3COO]- 239.03095 169.2
[M+Na-2H]- 200.99177 139.9
[M]+ 180.01655 129.4
[M]- 180.01765 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