CID 3076857

Brn 4191055

Structural Information

Molecular Formula
C12H14N2OS2
SMILES
CN1C(=O)C2=C(NC1=S)SC3=C2CCCCC3
InChI
InChI=1S/C12H14N2OS2/c1-14-11(15)9-7-5-3-2-4-6-8(7)17-10(9)13-12(14)16/h2-6H2,1H3,(H,13,16)
InChIKey
YSDRJLBUZYNTSJ-UHFFFAOYSA-N
Compound name
4-methyl-5-sulfanylidene-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-dien-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

266.05475 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.06203 157.0
[M+Na]+ 289.04397 167.9
[M+NH4]+ 284.08857 165.3
[M+K]+ 305.01791 160.5
[M-H]- 265.04747 158.5
[M+Na-2H]- 287.02942 160.0
[M]+ 266.05420 159.9
[M]- 266.05530 159.9
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.