CID 392963

Nsc694177

Structural Information

Molecular Formula
C18H21N3O2
SMILES
C1CCCC2C=CC(CC1)N3N2C(=O)N(C3=O)C4=CC=CC=C4
InChI
InChI=1S/C18H21N3O2/c22-17-19(14-8-6-3-7-9-14)18(23)21-16-11-5-2-1-4-10-15(12-13-16)20(17)21/h3,6-9,12-13,15-16H,1-2,4-5,10-11H2
InChIKey
KCCBRKZILJEGQS-UHFFFAOYSA-N
Compound name
11-phenyl-9,11,13-triazatricyclo[6.5.2.09,13]pentadec-14-ene-10,12-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

311.1634 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.17068 166.5
[M+Na]+ 334.15262 170.9
[M-H]- 310.15612 156.0
[M+NH4]+ 329.19722 179.7
[M+K]+ 350.12656 169.1
[M+H-H2O]+ 294.16066 163.6
[M+HCOO]- 356.16160 172.8
[M+CH3COO]- 370.17725 172.5
[M+Na-2H]- 332.13807 173.2
[M]+ 311.16285 166.1
[M]- 311.16395 166.1
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.