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]+ 334.191376 176.0
[M+Na]+ 356.173318 179.5
[M-H]- 332.176824 175.3
[M+NH4]+ 351.217923 189.4
[M+K]+ 372.147258 174.7
[M+H-H2O]+ 316.181360 166.9
[M+HCOO]- 378.182301 179.5
[M+CH3COO]- 392.197951 182.0
[M+Na-2H]- 354.158766 183.5
[M]+ 333.18355142 170.1
[M]- 333.18464858 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.