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]+ 226.07100 144.3
[M+Na]+ 248.05294 151.1
[M-H]- 224.05644 143.2
[M+NH4]+ 243.09754 158.4
[M+K]+ 264.02688 152.5
[M+H-H2O]+ 208.06098 139.6
[M+HCOO]- 270.06192 157.5
[M+CH3COO]- 284.07757 181.1
[M+Na-2H]- 246.03839 147.3
[M]+ 225.06317 137.6
[M]- 225.06427 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.