CID 379143

Nsc663422

Structural Information

Molecular Formula
C10H7NO5
SMILES
C1C(=O)COC2=C(C1=O)C=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C10H7NO5/c12-7-4-9(13)8-3-6(11(14)15)1-2-10(8)16-5-7/h1-3H,4-5H2
InChIKey
QKTQPRBTMNLASN-UHFFFAOYSA-N
Compound name
7-nitro-1-benzoxepine-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

221.03242 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.039696 140.6
[M+Na]+ 244.021638 146.9
[M-H]- 220.025144 147.4
[M+NH4]+ 239.066243 156.9
[M+K]+ 259.995578 147.3
[M+H-H2O]+ 204.029680 140.2
[M+HCOO]- 266.030621 162.3
[M+CH3COO]- 280.046271 183.4
[M+Na-2H]- 242.007086 149.2
[M]+ 221.03187142 137.4
[M]- 221.03296858 137.4
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

patents stripe