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 176.0
[M+Na]+ 356.17332 179.5
[M-H]- 332.17682 175.3
[M+NH4]+ 351.21792 189.4
[M+K]+ 372.14726 174.7
[M+H-H2O]+ 316.18136 166.9
[M+HCOO]- 378.18230 179.5
[M+CH3COO]- 392.19795 182.0
[M+Na-2H]- 354.15877 183.5
[M]+ 333.18355 170.1
[M]- 333.18465 170.1
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.