CID 385571

Nsc676861

Structural Information

Molecular Formula
C21H15N3O2
SMILES
CC1=NC=C2C(=O)C3=C(C4=CC=CC=C4N3CC5=CC=CC=C5)OC2=N1
InChI
InChI=1S/C21H15N3O2/c1-13-22-11-16-19(25)18-20(26-21(16)23-13)15-9-5-6-10-17(15)24(18)12-14-7-3-2-4-8-14/h2-11H,12H2,1H3
InChIKey
LLFSQXVLTAXIIX-UHFFFAOYSA-N
Compound name
17-benzyl-6-methyl-9-oxa-5,7,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3,5,7,11,13,15-heptaen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

341.11642 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.12370 181.6
[M+Na]+ 364.10564 195.7
[M-H]- 340.10914 189.4
[M+NH4]+ 359.15024 194.6
[M+K]+ 380.07958 188.8
[M+H-H2O]+ 324.11368 170.8
[M+HCOO]- 386.11462 201.3
[M+CH3COO]- 400.13027 193.6
[M+Na-2H]- 362.09109 189.4
[M]+ 341.11587 188.4
[M]- 341.11697 188.4
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.