CID 388799

Nsc683886

Structural Information

Molecular Formula
C19H14N2S
SMILES
C1C2=NC3=CC4=CC=CC=C4C=C3N2C(S1)C5=CC=CC=C5
InChI
InChI=1S/C19H14N2S/c1-2-6-13(7-3-1)19-21-17-11-15-9-5-4-8-14(15)10-16(17)20-18(21)12-22-19/h1-11,19H,12H2
InChIKey
DQRKXWZEFXOJFA-UHFFFAOYSA-N
Compound name
12-phenyl-13-thia-11,16-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3,5,7,9,15-hexaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

302.08777 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.09505 167.7
[M+Na]+ 325.07699 180.2
[M-H]- 301.08049 176.0
[M+NH4]+ 320.12159 187.9
[M+K]+ 341.05093 173.3
[M+H-H2O]+ 285.08503 160.8
[M+HCOO]- 347.08597 184.5
[M+CH3COO]- 361.10162 180.5
[M+Na-2H]- 323.06244 170.9
[M]+ 302.08722 171.8
[M]- 302.08832 171.8
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.