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

13
Patents

195.05316 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.060436 135.2
[M+Na]+ 218.042378 141.3
[M-H]- 194.045884 137.9
[M+NH4]+ 213.086983 152.1
[M+K]+ 234.016318 143.7
[M+H-H2O]+ 178.050420 130.1
[M+HCOO]- 240.051361 152.0
[M+CH3COO]- 254.067011 178.9
[M+Na-2H]- 216.027826 139.4
[M]+ 195.05261142 130.7
[M]- 195.05370858 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