CID 3071490

137053-01-1

Structural Information

Molecular Formula
C20H20N2OS
SMILES
COC1=CC=C(C=C1)C2C3=CC=CN3C4=C(CN2)C5=C(S4)CCC5
InChI
InChI=1S/C20H20N2OS/c1-23-14-9-7-13(8-10-14)19-17-5-3-11-22(17)20-16(12-21-19)15-4-2-6-18(15)24-20/h3,5,7-11,19,21H,2,4,6,12H2,1H3
InChIKey
BTXCZNOCDQPAMQ-UHFFFAOYSA-N
Compound name
7-(4-methoxyphenyl)-16-thia-2,8-diazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,11(15)-tetraene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

336.12964 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.13692 178.6
[M+Na]+ 359.11886 189.5
[M+NH4]+ 354.16346 187.7
[M+K]+ 375.09280 185.9
[M-H]- 335.12236 182.3
[M+Na-2H]- 357.10431 182.5
[M]+ 336.12909 181.8
[M]- 336.13019 181.8
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.