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

8
Patents

221.03242 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.03970 140.6
[M+Na]+ 244.02164 146.9
[M-H]- 220.02514 147.4
[M+NH4]+ 239.06624 156.9
[M+K]+ 259.99558 147.3
[M+H-H2O]+ 204.02968 140.2
[M+HCOO]- 266.03062 162.3
[M+CH3COO]- 280.04627 183.4
[M+Na-2H]- 242.00709 149.2
[M]+ 221.03187 137.4
[M]- 221.03297 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