CID 212045

23824-39-7

Structural Information

Molecular Formula
C10H11NO5
SMILES
C1C(C2=CC(=C(C=C2C(C(=O)N1)O)O)O)O
InChI
InChI=1S/C10H11NO5/c12-6-1-4-5(2-7(6)13)9(15)10(16)11-3-8(4)14/h1-2,8-9,12-15H,3H2,(H,11,16)
InChIKey
BJYXVWFXFVSEGZ-UHFFFAOYSA-N
Compound name
1,5,7,8-tetrahydroxy-1,2,3,5-tetrahydro-3-benzazepin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

225.06372 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.070996 144.3
[M+Na]+ 248.052938 151.1
[M-H]- 224.056444 143.2
[M+NH4]+ 243.097543 158.4
[M+K]+ 264.026878 152.5
[M+H-H2O]+ 208.060980 139.6
[M+HCOO]- 270.061921 157.5
[M+CH3COO]- 284.077571 181.1
[M+Na-2H]- 246.038386 147.3
[M]+ 225.06317142 137.6
[M]- 225.06426858 137.6
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

No patent data available for this compound.