CID 497736

Ethyl(hydroxy)[?]one

Structural Information

Molecular Formula
C19H13N3O2
SMILES
CCN1C2=C(C=C(C=C2)O)C3=C1C4=NC=CC5=C4C(=NC=C5)C3=O
InChI
InChI=1S/C19H13N3O2/c1-2-22-13-4-3-11(23)9-12(13)15-18(22)16-14-10(5-7-20-16)6-8-21-17(14)19(15)24/h3-9,23H,2H2,1H3
InChIKey
LNIHTNOXSTWVBT-UHFFFAOYSA-N
Compound name
3-ethyl-7-hydroxy-3,13,19-triazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2(10),4(9),5,7,12,14,16(20),17-nonaen-11-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

315.10077 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.10805 174.6
[M+Na]+ 338.08999 187.4
[M-H]- 314.09349 177.3
[M+NH4]+ 333.13459 190.8
[M+K]+ 354.06393 179.8
[M+H-H2O]+ 298.09803 165.1
[M+HCOO]- 360.09897 190.1
[M+CH3COO]- 374.11462 185.6
[M+Na-2H]- 336.07544 181.4
[M]+ 315.10022 179.3
[M]- 315.10132 179.3
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.