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]+ 237.06923 148.5
[M+Na]+ 259.05117 156.3
[M-H]- 235.05467 148.5
[M+NH4]+ 254.09577 165.8
[M+K]+ 275.02511 152.0
[M+H-H2O]+ 219.05921 141.7
[M+HCOO]- 281.06015 157.8
[M+CH3COO]- 295.07580 159.1
[M+Na-2H]- 257.03662 153.4
[M]+ 236.06140 147.9
[M]- 236.06250 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.