CID 453910

7pr-dpoa-5one

Structural Information

Molecular Formula
C14H13N3O2
SMILES
CCCN1C2=C(N=CC=C2)OC3=C(C1=O)C=CC=N3
InChI
InChI=1S/C14H13N3O2/c1-2-9-17-11-6-4-8-16-13(11)19-12-10(14(17)18)5-3-7-15-12/h3-8H,2,9H2,1H3
InChIKey
LXJULTKPRNREKW-UHFFFAOYSA-N
Compound name
9-propyl-2-oxa-4,9,15-triazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

255.10077 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.10805 155.4
[M+Na]+ 278.08999 164.8
[M-H]- 254.09349 159.0
[M+NH4]+ 273.13459 168.6
[M+K]+ 294.06393 165.2
[M+H-H2O]+ 238.09803 146.5
[M+HCOO]- 300.09897 171.9
[M+CH3COO]- 314.11462 166.8
[M+Na-2H]- 276.07544 164.1
[M]+ 255.10022 155.4
[M]- 255.10132 155.4
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.