CID 29987909

Ns00040949

Structural Information

Molecular Formula
C13H11N3O
SMILES
C1[C@H]2CNC(=O)[C@@H]1C3=CC4=NC=CN=C4C=C23
InChI
InChI=1S/C13H11N3O/c17-13-10-3-7(6-16-13)8-4-11-12(5-9(8)10)15-2-1-14-11/h1-2,4-5,7,10H,3,6H2,(H,16,17)/t7-,10-/m0/s1
InChIKey
MQEPJJGUAJITEU-XVKPBYJWSA-N
Compound name
(1R,12S)-5,8,14-triazatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaen-13-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

225.09021 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.097486 148.5
[M+Na]+ 248.079428 158.0
[M-H]- 224.082934 148.0
[M+NH4]+ 243.124033 167.4
[M+K]+ 264.053368 152.0
[M+H-H2O]+ 208.087470 140.3
[M+HCOO]- 270.088411 162.2
[M+CH3COO]- 284.104061 159.6
[M+Na-2H]- 246.064876 155.8
[M]+ 225.08966142 146.1
[M]- 225.09075858 146.1
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.