CID 39802

50823-52-4

Structural Information

Molecular Formula
C15H21NO5
SMILES
COC1=C(C(=C2CC(CCCC2=C1)NC(=O)OC)O)OC
InChI
InChI=1S/C15H21NO5/c1-19-12-7-9-5-4-6-10(16-15(18)21-3)8-11(9)13(17)14(12)20-2/h7,10,17H,4-6,8H2,1-3H3,(H,16,18)
InChIKey
PWFIXEFPEFAERD-UHFFFAOYSA-N
Compound name
methyl N-(4-hydroxy-2,3-dimethoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

295.14197 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.14925 162.5
[M+Na]+ 318.13119 167.1
[M-H]- 294.13469 166.9
[M+NH4]+ 313.17579 177.5
[M+K]+ 334.10513 171.1
[M+H-H2O]+ 278.13923 157.1
[M+HCOO]- 340.14017 181.2
[M+CH3COO]- 354.15582 204.4
[M+Na-2H]- 316.11664 165.0
[M]+ 295.14142 162.1
[M]- 295.14252 162.1
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.