CID 486590

3-[?]ylbenzonitrile

Structural Information

Molecular Formula
C20H13N3S
SMILES
C1C2=NC3=CC4=CC=CC=C4C=C3N2C(S1)C5=CC=CC(=C5)C#N
InChI
InChI=1S/C20H13N3S/c21-11-13-4-3-7-16(8-13)20-23-18-10-15-6-2-1-5-14(15)9-17(18)22-19(23)12-24-20/h1-10,20H,12H2
InChIKey
DUGUKMBRUVIMIG-UHFFFAOYSA-N
Compound name
3-(13-thia-11,16-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3,5,7,9,15-hexaen-12-yl)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

327.083 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.09028 184.2
[M+Na]+ 350.07222 199.7
[M-H]- 326.07572 190.2
[M+NH4]+ 345.11682 201.2
[M+K]+ 366.04616 187.9
[M+H-H2O]+ 310.08026 170.4
[M+HCOO]- 372.08120 196.8
[M+CH3COO]- 386.09685 194.3
[M+Na-2H]- 348.05767 185.1
[M]+ 327.08245 183.0
[M]- 327.08355 183.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.