CID 54556283

2-[2-methyl-6-[2-(2,3,6,7-tetrahydro-1h,5h-benzo[ij]quinolizin-9-yl)ethenyl]-4h-pyran-4-ylidene]propanedinitrile

Structural Information

Molecular Formula
C23H21N3O
SMILES
CC1=CC(=C(C#N)C#N)C=C(O1)C=CC2=CC3=C4C(=C2)CCCN4CCC3
InChI
InChI=1S/C23H21N3O/c1-16-10-20(21(14-24)15-25)13-22(27-16)7-6-17-11-18-4-2-8-26-9-3-5-19(12-17)23(18)26/h6-7,10-13H,2-5,8-9H2,1H3
InChIKey
ZNJRONVKWRHYBF-UHFFFAOYSA-N
Compound name
2-[2-[2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-methylpyran-4-ylidene]propanedinitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3748
Patents

355.16846 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.17574 188.8
[M+Na]+ 378.15768 198.2
[M-H]- 354.16118 191.5
[M+NH4]+ 373.20228 196.4
[M+K]+ 394.13162 186.6
[M+H-H2O]+ 338.16572 171.5
[M+HCOO]- 400.16666 193.0
[M+CH3COO]- 414.18231 192.7
[M+Na-2H]- 376.14313 187.8
[M]+ 355.16791 177.6
[M]- 355.16901 177.6
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

patents stripe