CID 3071478

137052-89-2

Structural Information

Molecular Formula
C20H20N2OS
SMILES
COC1=CC=CC(=C1)C2C3=CC=CN3C4=C(CN2)C5=C(S4)CCC5
InChI
InChI=1S/C20H20N2OS/c1-23-14-6-2-5-13(11-14)19-17-8-4-10-22(17)20-16(12-21-19)15-7-3-9-18(15)24-20/h2,4-6,8,10-11,19,21H,3,7,9,12H2,1H3
InChIKey
VQRMAGSDEXSUGY-UHFFFAOYSA-N
Compound name
7-(3-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 183.5
[M+Na]+ 359.11886 193.4
[M-H]- 335.12236 192.3
[M+NH4]+ 354.16346 202.5
[M+K]+ 375.09280 189.6
[M+H-H2O]+ 319.12690 178.8
[M+HCOO]- 381.12784 197.8
[M+CH3COO]- 395.14349 194.4
[M+Na-2H]- 357.10431 180.8
[M]+ 336.12909 184.6
[M]- 336.13019 184.6
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.