CID 40221

Cis-6,7,8,9-tetrahydro-6-amino-5h-benzocycloheptene-2,3,5-triol

Structural Information

Molecular Formula
C11H15NO3
SMILES
C1C[C@H]([C@H](C2=CC(=C(C=C2C1)O)O)O)N
InChI
InChI=1S/C11H15NO3/c12-8-3-1-2-6-4-9(13)10(14)5-7(6)11(8)15/h4-5,8,11,13-15H,1-3,12H2/t8-,11+/m1/s1
InChIKey
CXOMNHDKNWKHID-KCJUWKMLSA-N
Compound name
(5S,6R)-6-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2,3,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

209.1052 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 210.112476 142.1
[M+Na]+ 232.094418 147.7
[M-H]- 208.097924 144.0
[M+NH4]+ 227.139023 159.0
[M+K]+ 248.068358 149.3
[M+H-H2O]+ 192.102460 138.1
[M+HCOO]- 254.103401 159.0
[M+CH3COO]- 268.119051 185.1
[M+Na-2H]- 230.079866 145.5
[M]+ 209.10465142 134.7
[M]- 209.10574858 134.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.