CID 3002114

Nsc652530

Structural Information

Molecular Formula
C10H8N2O2S2
SMILES
COC1=CC2=C3C(=C1)SCC(=O)N3C(=S)N2
InChI
InChI=1S/C10H8N2O2S2/c1-14-5-2-6-9-7(3-5)16-4-8(13)12(9)10(15)11-6/h2-3H,4H2,1H3,(H,11,15)
InChIKey
QCNBJNVOCYMDKX-UHFFFAOYSA-N
Compound name
6-methoxy-2-sulfanylidene-9-thia-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

252.00272 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.01000 148.9
[M+Na]+ 274.99194 161.7
[M-H]- 250.99544 150.6
[M+NH4]+ 270.03654 168.5
[M+K]+ 290.96588 155.8
[M+H-H2O]+ 234.99998 144.5
[M+HCOO]- 297.00092 158.6
[M+CH3COO]- 311.01657 161.5
[M+Na-2H]- 272.97739 152.0
[M]+ 252.00217 154.2
[M]- 252.00327 154.2
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.