CID 3033357

66941-60-4

Structural Information

Molecular Formula
C12H14N2O2S
SMILES
C=CCC1(C(=O)NC(=S)NC1=O)C2CCC=C2
InChI
InChI=1S/C12H14N2O2S/c1-2-7-12(8-5-3-4-6-8)9(15)13-11(17)14-10(12)16/h2-3,5,8H,1,4,6-7H2,(H2,13,14,15,16,17)
InChIKey
QCARJOPGJNPBPJ-UHFFFAOYSA-N
Compound name
5-cyclopent-2-en-1-yl-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

250.0776 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.08488 156.7
[M+Na]+ 273.06682 164.2
[M-H]- 249.07032 157.7
[M+NH4]+ 268.11142 174.1
[M+K]+ 289.04076 158.0
[M+H-H2O]+ 233.07486 150.9
[M+HCOO]- 295.07580 167.2
[M+CH3COO]- 309.09145 185.3
[M+Na-2H]- 271.05227 154.8
[M]+ 250.07705 151.6
[M]- 250.07815 151.6
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.