CID 382801

Nsc670526

Structural Information

Molecular Formula
C11H10N2O2S
SMILES
CC1=NC2=C3N1C(=O)CSC3=CC(=C2)OC
InChI
InChI=1S/C11H10N2O2S/c1-6-12-8-3-7(15-2)4-9-11(8)13(6)10(14)5-16-9/h3-4H,5H2,1-2H3
InChIKey
STSDYLKSAWIIBS-UHFFFAOYSA-N
Compound name
6-methoxy-2-methyl-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

234.0463 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.05358 148.0
[M+Na]+ 257.03552 160.5
[M-H]- 233.03902 151.4
[M+NH4]+ 252.08012 168.9
[M+K]+ 273.00946 156.8
[M+H-H2O]+ 217.04356 142.1
[M+HCOO]- 279.04450 164.1
[M+CH3COO]- 293.06015 161.7
[M+Na-2H]- 255.02097 152.5
[M]+ 234.04575 154.9
[M]- 234.04685 154.9
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.