CID 383975

Nsc672978

Structural Information

Molecular Formula
C17H16N2O2S
SMILES
COC1=CC2=C3C(=C1)SC(C(=O)N3CCN2)C4=CC=CC=C4
InChI
InChI=1S/C17H16N2O2S/c1-21-12-9-13-15-14(10-12)22-16(11-5-3-2-4-6-11)17(20)19(15)8-7-18-13/h2-6,9-10,16,18H,7-8H2,1H3
InChIKey
KABKSKBPCYJSDX-UHFFFAOYSA-N
Compound name
7-methoxy-3-phenyl-4-thia-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

312.09326 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.10054 169.4
[M+Na]+ 335.08248 176.8
[M-H]- 311.08598 172.3
[M+NH4]+ 330.12708 183.3
[M+K]+ 351.05642 170.6
[M+H-H2O]+ 295.09052 160.7
[M+HCOO]- 357.09146 178.2
[M+CH3COO]- 371.10711 178.7
[M+Na-2H]- 333.06793 173.2
[M]+ 312.09271 168.5
[M]- 312.09381 168.5
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.