CID 2813779

307512-22-7

Structural Information

Molecular Formula
C14H16N2OS2
SMILES
CC1CCC2=C(C1)SC3=C2C(=O)N(C(=S)N3)CC=C
InChI
InChI=1S/C14H16N2OS2/c1-3-6-16-13(17)11-9-5-4-8(2)7-10(9)19-12(11)15-14(16)18/h3,8H,1,4-7H2,2H3,(H,15,18)
InChIKey
BQGPJUIDDGGYJB-UHFFFAOYSA-N
Compound name
7-methyl-3-prop-2-enyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

292.0704 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.07768 161.5
[M+Na]+ 315.05962 174.0
[M-H]- 291.06312 163.5
[M+NH4]+ 310.10422 179.6
[M+K]+ 331.03356 165.9
[M+H-H2O]+ 275.06766 156.7
[M+HCOO]- 337.06860 169.8
[M+CH3COO]- 351.08425 173.0
[M+Na-2H]- 313.04507 161.4
[M]+ 292.06985 164.6
[M]- 292.07095 164.6
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.