CID 206307

Brn 2672171

Structural Information

Molecular Formula
C17H21NO4
SMILES
COC1=C(C(=C2C(C(=O)CCCC2=C1)CCC#N)OC)OC
InChI
InChI=1S/C17H21NO4/c1-20-14-10-11-6-4-8-13(19)12(7-5-9-18)15(11)17(22-3)16(14)21-2/h10,12H,4-8H2,1-3H3
InChIKey
BMGISZRUMBTXKH-UHFFFAOYSA-N
Compound name
3-(2,3,4-trimethoxy-6-oxo-5,7,8,9-tetrahydrobenzo[7]annulen-5-yl)propanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

303.14706 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.15434 163.0
[M+Na]+ 326.13628 171.6
[M-H]- 302.13978 168.2
[M+NH4]+ 321.18088 177.4
[M+K]+ 342.11022 172.1
[M+H-H2O]+ 286.14432 152.0
[M+HCOO]- 348.14526 179.4
[M+CH3COO]- 362.16091 217.4
[M+Na-2H]- 324.12173 165.1
[M]+ 303.14651 160.4
[M]- 303.14761 160.4
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.