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]+ 265.046376 156.1
[M+Na]+ 287.028318 170.2
[M-H]- 263.031824 159.2
[M+NH4]+ 282.072923 177.3
[M+K]+ 303.002258 163.1
[M+H-H2O]+ 247.036360 152.5
[M+HCOO]- 309.037301 167.5
[M+CH3COO]- 323.052951 169.0
[M+Na-2H]- 285.013766 155.4
[M]+ 264.03855142 160.8
[M]- 264.03964858 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.