CID 3033366

66942-10-7

Structural Information

Molecular Formula
C12H13BrN2O2S
SMILES
C=C(CC1(C(=O)NC(=S)NC1=O)C2CCC=C2)Br
InChI
InChI=1S/C12H13BrN2O2S/c1-7(13)6-12(8-4-2-3-5-8)9(16)14-11(18)15-10(12)17/h2,4,8H,1,3,5-6H2,(H2,14,15,16,17,18)
InChIKey
ZHAMMZYZVMFHKU-UHFFFAOYSA-N
Compound name
5-(2-bromoprop-2-enyl)-5-cyclopent-2-en-1-yl-2-sulfanylidene-1,3-diazinane-4,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

327.9881 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.99538 158.1
[M+Na]+ 350.97732 168.6
[M-H]- 326.98082 162.1
[M+NH4]+ 346.02192 176.3
[M+K]+ 366.95126 154.6
[M+H-H2O]+ 310.98536 159.2
[M+HCOO]- 372.98630 166.4
[M+CH3COO]- 387.00195 195.7
[M+Na-2H]- 348.96277 157.8
[M]+ 327.98755 171.8
[M]- 327.98865 171.8
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.