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]+ 249.06923 152.8
[M+Na]+ 271.05117 165.6
[M-H]- 247.05467 156.3
[M+NH4]+ 266.09577 173.4
[M+K]+ 287.02511 161.7
[M+H-H2O]+ 231.05921 146.9
[M+HCOO]- 293.06015 168.4
[M+CH3COO]- 307.07580 166.3
[M+Na-2H]- 269.03662 156.0
[M]+ 248.06140 160.3
[M]- 248.06250 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.