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]+ 210.076076 139.0
[M+Na]+ 232.058018 144.2
[M-H]- 208.061524 144.3
[M+NH4]+ 227.102623 154.0
[M+K]+ 248.031958 149.2
[M+H-H2O]+ 192.066060 134.0
[M+HCOO]- 254.067001 156.8
[M+CH3COO]- 268.082651 186.9
[M+Na-2H]- 230.043466 145.7
[M]+ 209.06825142 135.2
[M]- 209.06934858 135.2
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