CID 308836

Nsc210934

Structural Information

Molecular Formula
C14H16N2O4S
SMILES
COC1C2C(C3C(O1)COC4=CC=CC=C4O3)N=C(S2)N
InChI
InChI=1S/C14H16N2O4S/c1-17-13-12-10(16-14(15)21-12)11-9(20-13)6-18-7-4-2-3-5-8(7)19-11/h2-5,9-13H,6H2,1H3,(H2,15,16)
InChIKey
MGBFNPBVHKQFDA-UHFFFAOYSA-N
Compound name
13-methoxy-2,9,12-trioxa-15-thia-17-azatetracyclo[9.7.0.03,8.014,18]octadeca-3,5,7,16-tetraen-16-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

308.08307 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.09035 164.2
[M+Na]+ 331.07229 171.1
[M-H]- 307.07579 171.5
[M+NH4]+ 326.11689 178.0
[M+K]+ 347.04623 174.4
[M+H-H2O]+ 291.08033 159.3
[M+HCOO]- 353.08127 174.0
[M+CH3COO]- 367.09692 174.9
[M+Na-2H]- 329.05774 168.2
[M]+ 308.08252 164.5
[M]- 308.08362 164.5
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.