CID 823238

113520-01-7

Structural Information

Molecular Formula
C12H12N2OS2
SMILES
C=CCN1C(=O)C2=C(NC1=S)SC3=C2CCC3
InChI
InChI=1S/C12H12N2OS2/c1-2-6-14-11(15)9-7-4-3-5-8(7)17-10(9)13-12(14)16/h2H,1,3-6H2,(H,13,16)
InChIKey
SRKGQOMPUYHFAP-UHFFFAOYSA-N
Compound name
11-prop-2-enyl-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

264.0391 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.04638 156.1
[M+Na]+ 287.02832 170.2
[M-H]- 263.03182 159.2
[M+NH4]+ 282.07292 177.3
[M+K]+ 303.00226 163.1
[M+H-H2O]+ 247.03636 152.5
[M+HCOO]- 309.03730 167.5
[M+CH3COO]- 323.05295 169.0
[M+Na-2H]- 285.01377 155.4
[M]+ 264.03855 160.8
[M]- 264.03965 160.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.