CID 3071479

137052-90-5

Structural Information

Molecular Formula
C21H22N2O2S
SMILES
COC1=C(C=C(C=C1)C2C3=CC=CN3C4=C(CN2)C5=C(S4)CCC5)OC
InChI
InChI=1S/C21H22N2O2S/c1-24-17-9-8-13(11-18(17)25-2)20-16-6-4-10-23(16)21-15(12-22-20)14-5-3-7-19(14)26-21/h4,6,8-11,20,22H,3,5,7,12H2,1-2H3
InChIKey
FJJMNDPNVZWIAZ-UHFFFAOYSA-N
Compound name
7-(3,4-dimethoxyphenyl)-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

366.1402 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.14748 186.6
[M+Na]+ 389.12942 197.2
[M+NH4]+ 384.17402 195.1
[M+K]+ 405.10336 194.0
[M-H]- 365.13292 190.0
[M+Na-2H]- 387.11487 189.6
[M]+ 366.13965 189.6
[M]- 366.14075 189.6
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.