CID 3077907

Brn 4845724

Structural Information

Molecular Formula
C17H14N2O2S
SMILES
C1C2=C(C=CS2)N3C=CC=C3C(N1)C4=CC5=C(C=C4)OCO5
InChI
InChI=1S/C17H14N2O2S/c1-2-13-17(11-3-4-14-15(8-11)21-10-20-14)18-9-16-12(5-7-22-16)19(13)6-1/h1-8,17-18H,9-10H2
InChIKey
WJDBYUTYFAYFRP-UHFFFAOYSA-N
Compound name
9-(1,3-benzodioxol-5-yl)-5-thia-1,8-diazatricyclo[8.3.0.02,6]trideca-2(6),3,10,12-tetraene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

310.0776 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.08488 172.0
[M+Na]+ 333.06682 183.5
[M+NH4]+ 328.11142 180.8
[M+K]+ 349.04076 181.3
[M-H]- 309.07032 177.6
[M+Na-2H]- 331.05227 175.1
[M]+ 310.07705 175.8
[M]- 310.07815 175.8
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.