CID 391208

Nsc690041

Structural Information

Molecular Formula
C21H12N2OS
SMILES
C1=CC=C(C=C1)SC2=CC(=O)C3=NC4=CC=CC=C4C5=C3C2=NC=C5
InChI
InChI=1S/C21H12N2OS/c24-17-12-18(25-13-6-2-1-3-7-13)21-19-15(10-11-22-21)14-8-4-5-9-16(14)23-20(17)19/h1-12H
InChIKey
JWINQZNPSAPACY-UHFFFAOYSA-N
Compound name
12-phenylsulfanyl-8,14-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,11,13,15-octaen-10-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

340.06705 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.07433 177.0
[M+Na]+ 363.05627 188.5
[M-H]- 339.05977 183.3
[M+NH4]+ 358.10087 191.4
[M+K]+ 379.03021 180.4
[M+H-H2O]+ 323.06431 166.8
[M+HCOO]- 385.06525 190.9
[M+CH3COO]- 399.08090 187.8
[M+Na-2H]- 361.04172 185.7
[M]+ 340.06650 181.7
[M]- 340.06760 181.7
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.