CID 395674

Nsc700456

Structural Information

Molecular Formula
C19H17N5O
SMILES
C1CCC23C(C1)C(C(=O)N2)(C(C(N3)C4=CC=CC=C4)(C#N)C#N)C#N
InChI
InChI=1S/C19H17N5O/c20-10-17(11-21)15(13-6-2-1-3-7-13)23-19-9-5-4-8-14(19)18(17,12-22)16(25)24-19/h1-3,6-7,14-15,23H,4-5,8-9H2,(H,24,25)
InChIKey
UXSIPYYTPPHKCY-UHFFFAOYSA-N
Compound name
12-oxo-9-phenyl-10,11-diazatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

331.1433 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.15058 182.0
[M+Na]+ 354.13252 191.8
[M-H]- 330.13602 184.5
[M+NH4]+ 349.17712 189.3
[M+K]+ 370.10646 179.5
[M+H-H2O]+ 314.14056 168.4
[M+HCOO]- 376.14150 182.8
[M+CH3COO]- 390.15715 183.6
[M+Na-2H]- 352.11797 180.0
[M]+ 331.14275 171.3
[M]- 331.14385 171.3
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.