CID 382803

Nsc670528

Structural Information

Molecular Formula
C11H12N2O2S
SMILES
COC1=CC2=C3C(=C1)SCC(=O)N3CCN2
InChI
InChI=1S/C11H12N2O2S/c1-15-7-4-8-11-9(5-7)16-6-10(14)13(11)3-2-12-8/h4-5,12H,2-3,6H2,1H3
InChIKey
MLIFAMPHXKWJDC-UHFFFAOYSA-N
Compound name
7-methoxy-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

236.06195 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.069226 148.5
[M+Na]+ 259.051168 156.3
[M-H]- 235.054674 148.5
[M+NH4]+ 254.095773 165.8
[M+K]+ 275.025108 152.0
[M+H-H2O]+ 219.059210 141.7
[M+HCOO]- 281.060151 157.8
[M+CH3COO]- 295.075801 159.1
[M+Na-2H]- 257.036616 153.4
[M]+ 236.06140142 147.9
[M]- 236.06249858 147.9
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.