CID 19699100

5-oxo-4h,5h,6h,7h,8h-furo[3,2-b]azepine-3-carboxylic acid

Structural Information

Molecular Formula
C9H9NO4
SMILES
C1CC2=C(C(=CO2)C(=O)O)NC(=O)C1
InChI
InChI=1S/C9H9NO4/c11-7-3-1-2-6-8(10-7)5(4-14-6)9(12)13/h4H,1-3H2,(H,10,11)(H,12,13)
InChIKey
FJXIXGUIQHTUSS-UHFFFAOYSA-N
Compound name
5-oxo-4,6,7,8-tetrahydrofuro[3,2-b]azepine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

195.05316 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.06044 135.2
[M+Na]+ 218.04238 141.3
[M-H]- 194.04588 137.9
[M+NH4]+ 213.08698 152.1
[M+K]+ 234.01632 143.7
[M+H-H2O]+ 178.05042 130.1
[M+HCOO]- 240.05136 152.0
[M+CH3COO]- 254.06701 178.9
[M+Na-2H]- 216.02783 139.4
[M]+ 195.05261 130.7
[M]- 195.05371 130.7
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