CID 384695

Nsc674926

Structural Information

Molecular Formula
C11H10N2O2S
SMILES
COC1=CC2=C3C(=C1)SCCC(=O)N3C=N2
InChI
InChI=1S/C11H10N2O2S/c1-15-7-4-8-11-9(5-7)16-3-2-10(14)13(11)6-12-8/h4-6H,2-3H2,1H3
InChIKey
DSQDEHIEYBTVDA-UHFFFAOYSA-N
Compound name
6-methoxy-9-thia-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-12-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

234.0463 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.05358 149.5
[M+Na]+ 257.03552 159.5
[M-H]- 233.03902 154.0
[M+NH4]+ 252.08012 168.8
[M+K]+ 273.00946 159.6
[M+H-H2O]+ 217.04356 143.8
[M+HCOO]- 279.04450 165.1
[M+CH3COO]- 293.06015 162.2
[M+Na-2H]- 255.02097 153.8
[M]+ 234.04575 152.4
[M]- 234.04685 152.4
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.