CID 5321951

Benzosimuline

Structural Information

Molecular Formula
C20H19NO2
SMILES
CC1=CC2=C(C=C1)C(OC3=C2C(=O)N(C4=CC=CC=C43)C)(C)C
InChI
InChI=1S/C20H19NO2/c1-12-9-10-15-14(11-12)17-18(23-20(15,2)3)13-7-5-6-8-16(13)21(4)19(17)22/h5-11H,1-4H3
InChIKey
OSBHLKXCNYMURI-UHFFFAOYSA-N
Compound name
6,6,9,12-tetramethylisochromeno[4,3-c]quinolin-11-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

305.14157 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.14885 172.0
[M+Na]+ 328.13079 184.4
[M-H]- 304.13429 178.6
[M+NH4]+ 323.17539 190.2
[M+K]+ 344.10473 179.7
[M+H-H2O]+ 288.13883 162.8
[M+HCOO]- 350.13977 188.6
[M+CH3COO]- 364.15542 184.3
[M+Na-2H]- 326.11624 179.4
[M]+ 305.14102 176.0
[M]- 305.14212 176.0
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.