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 169.2
[M+Na]+ 333.06682 179.9
[M-H]- 309.07032 179.2
[M+NH4]+ 328.11142 186.6
[M+K]+ 349.04076 178.9
[M+H-H2O]+ 293.07486 165.8
[M+HCOO]- 355.07580 183.2
[M+CH3COO]- 369.09145 181.4
[M+Na-2H]- 331.05227 169.3
[M]+ 310.07705 171.3
[M]- 310.07815 171.3
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.