CID 4962691

8-amino-3,4-dihydro-2h-1,5-benzodioxepine-7-carboxylic acid

Structural Information

Molecular Formula
C10H11NO4
SMILES
C1COC2=C(C=C(C(=C2)C(=O)O)N)OC1
InChI
InChI=1S/C10H11NO4/c11-7-5-9-8(4-6(7)10(12)13)14-2-1-3-15-9/h4-5H,1-3,11H2,(H,12,13)
InChIKey
QOVNJNQSODQCPG-UHFFFAOYSA-N
Compound name
7-amino-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

209.0688 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 210.07608 145.0
[M+Na]+ 232.05802 153.8
[M+NH4]+ 227.10262 151.4
[M+K]+ 248.03196 151.8
[M-H]- 208.06152 148.3
[M+Na-2H]- 230.04347 147.8
[M]+ 209.06825 147.0
[M]- 209.06935 147.0
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