CID 3077904

Brn 4844936

Structural Information

Molecular Formula
C17H16N2OS
SMILES
COC1=CC=CC(=C1)C2C3=CC=CN3C4=C(CN2)SC=C4
InChI
InChI=1S/C17H16N2OS/c1-20-13-5-2-4-12(10-13)17-15-6-3-8-19(15)14-7-9-21-16(14)11-18-17/h2-10,17-18H,11H2,1H3
InChIKey
QSMPHUCVFUNJAQ-UHFFFAOYSA-N
Compound name
9-(3-methoxyphenyl)-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

296.09833 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.10561 170.6
[M+Na]+ 319.08755 180.3
[M-H]- 295.09105 177.9
[M+NH4]+ 314.13215 188.3
[M+K]+ 335.06149 177.6
[M+H-H2O]+ 279.09559 164.7
[M+HCOO]- 341.09653 186.3
[M+CH3COO]- 355.11218 182.0
[M+Na-2H]- 317.07300 171.1
[M]+ 296.09778 171.4
[M]- 296.09888 171.4
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.