CID 3079918

126684-62-6

Structural Information

Molecular Formula
C21H20N2O2S
SMILES
C1CCC2=C(C1)C3=C(S2)N4C=CC=C4C(NC3)C5=CC6=C(C=C5)OCO6
InChI
InChI=1S/C21H20N2O2S/c1-2-6-19-14(4-1)15-11-22-20(16-5-3-9-23(16)21(15)26-19)13-7-8-17-18(10-13)25-12-24-17/h3,5,7-10,20,22H,1-2,4,6,11-12H2
InChIKey
NUTDZZYVFCHOEW-UHFFFAOYSA-N
Compound name
7-(1,3-benzodioxol-5-yl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

364.12454 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.13182 182.3
[M+Na]+ 387.11376 191.8
[M-H]- 363.11726 192.5
[M+NH4]+ 382.15836 198.5
[M+K]+ 403.08770 189.4
[M+H-H2O]+ 347.12180 179.1
[M+HCOO]- 409.12274 192.3
[M+CH3COO]- 423.13839 192.7
[M+Na-2H]- 385.09921 180.5
[M]+ 364.12399 182.4
[M]- 364.12509 182.4
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.