CID 39496

Brn 2736243

Structural Information

Molecular Formula
C13H19NO3
SMILES
COC1=C(C(=C2CC(CCCC2=C1)N)O)OC
InChI
InChI=1S/C13H19NO3/c1-16-11-6-8-4-3-5-9(14)7-10(8)12(15)13(11)17-2/h6,9,15H,3-5,7,14H2,1-2H3
InChIKey
CRYDBSUOPZRYDG-UHFFFAOYSA-N
Compound name
6-amino-2,3-dimethoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

237.13649 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.14377 149.6
[M+Na]+ 260.12571 155.2
[M-H]- 236.12921 153.7
[M+NH4]+ 255.17031 166.7
[M+K]+ 276.09965 157.7
[M+H-H2O]+ 220.13375 144.8
[M+HCOO]- 282.13469 168.7
[M+CH3COO]- 296.15034 195.2
[M+Na-2H]- 258.11116 152.9
[M]+ 237.13594 146.2
[M]- 237.13704 146.2
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

No patent data available for this compound.