CID 333732

Nsc337600

Structural Information

Molecular Formula
C9H11NO4
SMILES
CC1(CNC(=O)C2=C(O1)C(=O)OC2)C
InChI
InChI=1S/C9H11NO4/c1-9(2)4-10-7(11)5-3-13-8(12)6(5)14-9/h3-4H2,1-2H3,(H,10,11)
InChIKey
OTRASLLSDJGAKQ-UHFFFAOYSA-N
Compound name
2,2-dimethyl-4,6-dihydro-3H-furo[3,4-f][1,4]oxazepine-5,8-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

197.0688 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 198.076076 134.5
[M+Na]+ 220.058018 142.2
[M-H]- 196.061524 139.2
[M+NH4]+ 215.102623 152.9
[M+K]+ 236.031958 145.1
[M+H-H2O]+ 180.066060 129.9
[M+HCOO]- 242.067001 151.2
[M+CH3COO]- 256.082651 181.7
[M+Na-2H]- 218.043466 140.6
[M]+ 197.06825142 132.1
[M]- 197.06934858 132.1
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.