CID 3002118

Nsc674921

Structural Information

Molecular Formula
C11H10N2O2S2
SMILES
COC1=CC2=C3C(=C1)SCCC(=O)N3C(=S)N2
InChI
InChI=1S/C11H10N2O2S2/c1-15-6-4-7-10-8(5-6)17-3-2-9(14)13(10)11(16)12-7/h4-5H,2-3H2,1H3,(H,12,16)
InChIKey
LISBTJICCDZSAY-UHFFFAOYSA-N
Compound name
6-methoxy-2-sulfanylidene-9-thia-1,3-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7-trien-12-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

266.01837 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.02565 158.4
[M+Na]+ 289.00759 168.3
[M-H]- 265.01109 161.2
[M+NH4]+ 284.05219 176.0
[M+K]+ 304.98153 166.7
[M+H-H2O]+ 249.01563 153.6
[M+HCOO]- 311.01657 167.3
[M+CH3COO]- 325.03222 169.4
[M+Na-2H]- 286.99304 159.6
[M]+ 266.01782 160.1
[M]- 266.01892 160.1
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.