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]+ 297.105606 170.6
[M+Na]+ 319.087548 180.3
[M-H]- 295.091054 177.9
[M+NH4]+ 314.132153 188.3
[M+K]+ 335.061488 177.6
[M+H-H2O]+ 279.095590 164.7
[M+HCOO]- 341.096531 186.3
[M+CH3COO]- 355.112181 182.0
[M+Na-2H]- 317.072996 171.1
[M]+ 296.09778142 171.4
[M]- 296.09887858 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.