CID 97176

Canthin-6-one

Structural Information

Molecular Formula
C14H8N2O
SMILES
C1=CC=C2C(=C1)C3=C4N2C(=O)C=CC4=NC=C3
InChI
InChI=1S/C14H8N2O/c17-13-6-5-11-14-10(7-8-15-11)9-3-1-2-4-12(9)16(13)14/h1-8H
InChIKey
ZERVJPYNQLONEK-UHFFFAOYSA-N
Compound name
1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

60
References

203
Patents

220.06366 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.07094 144.6
[M+Na]+ 243.05288 157.9
[M-H]- 219.05638 149.1
[M+NH4]+ 238.09748 165.9
[M+K]+ 259.02682 152.1
[M+H-H2O]+ 203.06092 136.9
[M+HCOO]- 265.06186 166.9
[M+CH3COO]- 279.07751 159.0
[M+Na-2H]- 241.03833 155.5
[M]+ 220.06311 149.5
[M]- 220.06421 149.5
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