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

9
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 139.0
[M+Na]+ 232.05802 144.2
[M-H]- 208.06152 144.3
[M+NH4]+ 227.10262 154.0
[M+K]+ 248.03196 149.2
[M+H-H2O]+ 192.06606 134.0
[M+HCOO]- 254.06700 156.8
[M+CH3COO]- 268.08265 186.9
[M+Na-2H]- 230.04347 145.7
[M]+ 209.06825 135.2
[M]- 209.06935 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