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]+ 313.100536 169.4
[M+Na]+ 335.082478 176.8
[M-H]- 311.085984 172.3
[M+NH4]+ 330.127083 183.3
[M+K]+ 351.056418 170.6
[M+H-H2O]+ 295.090520 160.7
[M+HCOO]- 357.091461 178.2
[M+CH3COO]- 371.107111 178.7
[M+Na-2H]- 333.067926 173.2
[M]+ 312.09271142 168.5
[M]- 312.09380858 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.