CID 382397

Nsc669955

Structural Information

Molecular Formula
C12H12N2O2S
SMILES
CC1C(=O)N2C(=NC3=C2C(=CC(=C3)OC)S1)C
InChI
InChI=1S/C12H12N2O2S/c1-6-12(15)14-7(2)13-9-4-8(16-3)5-10(17-6)11(9)14/h4-6H,1-3H3
InChIKey
XPMMBXHTDPOPTJ-UHFFFAOYSA-N
Compound name
6-methoxy-2,10-dimethyl-9-thia-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

248.06195 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.069226 152.8
[M+Na]+ 271.051168 165.6
[M-H]- 247.054674 156.3
[M+NH4]+ 266.095773 173.4
[M+K]+ 287.025108 161.7
[M+H-H2O]+ 231.059210 146.9
[M+HCOO]- 293.060151 168.4
[M+CH3COO]- 307.075801 166.3
[M+Na-2H]- 269.036616 156.0
[M]+ 248.06140142 160.3
[M]- 248.06249858 160.3
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.