CID 3071480

137052-91-6

Structural Information

Molecular Formula
C20H18N2O2S
SMILES
C1CC2=C(C1)SC3=C2CNC(C4=CC=CN43)C5=CC6=C(C=C5)OCO6
InChI
InChI=1S/C20H18N2O2S/c1-3-13-14-10-21-19(12-6-7-16-17(9-12)24-11-23-16)15-4-2-8-22(15)20(14)25-18(13)5-1/h2,4,6-9,19,21H,1,3,5,10-11H2
InChIKey
WJSBMKWPZVFVIC-UHFFFAOYSA-N
Compound name
7-(1,3-benzodioxol-5-yl)-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

350.1089 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.11618 179.9
[M+Na]+ 373.09812 190.6
[M-H]- 349.10162 191.4
[M+NH4]+ 368.14272 198.5
[M+K]+ 389.07206 188.6
[M+H-H2O]+ 333.10616 178.4
[M+HCOO]- 395.10710 192.5
[M+CH3COO]- 409.12275 191.5
[M+Na-2H]- 371.08357 176.5
[M]+ 350.10835 182.3
[M]- 350.10945 182.3
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.