CID 363754

Nsc628946

Structural Information

Molecular Formula
C16H13NO3S
SMILES
COC1=C(C2=C3C(=C1)C=CN=C3C4=C(OC=C24)SC)OC
InChI
InChI=1S/C16H13NO3S/c1-18-10-6-8-4-5-17-14-11(8)12(15(10)19-2)9-7-20-16(21-3)13(9)14/h4-7H,1-3H3
InChIKey
KEWOBOAPSKTWLC-UHFFFAOYSA-N
Compound name
7,8-dimethoxy-13-methylsulfanyl-12-oxa-2-azatetracyclo[7.5.1.05,15.010,14]pentadeca-1,3,5,7,9(15),10,13-heptaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

299.0616 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.06888 166.0
[M+Na]+ 322.05082 180.2
[M-H]- 298.05432 173.4
[M+NH4]+ 317.09542 187.6
[M+K]+ 338.02476 177.4
[M+H-H2O]+ 282.05886 161.7
[M+HCOO]- 344.05980 184.5
[M+CH3COO]- 358.07545 180.5
[M+Na-2H]- 320.03627 170.0
[M]+ 299.06105 179.8
[M]- 299.06215 179.8
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.