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 158.0
[M+Na]+ 289.04397 167.8
[M-H]- 265.04747 161.2
[M+NH4]+ 284.08857 175.4
[M+K]+ 305.01791 165.3
[M+H-H2O]+ 249.05201 153.1
[M+HCOO]- 311.05295 166.3
[M+CH3COO]- 325.06860 168.8
[M+Na-2H]- 287.02942 158.1
[M]+ 266.05420 157.0
[M]- 266.05530 157.0
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.