CID 570657

72031-22-2

Structural Information

Molecular Formula
C21H23N3O
SMILES
C1CN2CCC1C3C2CN(C4=CC=CC=C4N3)C(=O)C5=CC=CC=C5
InChI
InChI=1S/C21H23N3O/c25-21(16-6-2-1-3-7-16)24-14-19-20(15-10-12-23(19)13-11-15)22-17-8-4-5-9-18(17)24/h1-9,15,19-20,22H,10-14H2
InChIKey
OPWYHABVMQCCBC-UHFFFAOYSA-N
Compound name
phenyl(3,10,13-triazatetracyclo[11.2.2.02,12.04,9]heptadeca-4,6,8-trien-10-yl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

333.1841 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.19138 171.6
[M+Na]+ 356.17332 182.7
[M+NH4]+ 351.21792 180.6
[M+K]+ 372.14726 175.9
[M-H]- 332.17682 172.7
[M+Na-2H]- 354.15877 172.5
[M]+ 333.18355 173.5
[M]- 333.18465 173.5
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.