CID 3033347

66940-63-4

Structural Information

Molecular Formula
C13H18N2O2S
SMILES
CC(C)CC1(C(=O)NC(=S)NC1=O)C2CCC=C2
InChI
InChI=1S/C13H18N2O2S/c1-8(2)7-13(9-5-3-4-6-9)10(16)14-12(18)15-11(13)17/h3,5,8-9H,4,6-7H2,1-2H3,(H2,14,15,16,17,18)
InChIKey
VZZNHZKGDVXKML-UHFFFAOYSA-N
Compound name
5-cyclopent-2-en-1-yl-5-(2-methylpropyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

266.1089 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.116176 161.4
[M+Na]+ 289.098118 167.9
[M-H]- 265.101624 162.4
[M+NH4]+ 284.142723 178.2
[M+K]+ 305.072058 162.7
[M+H-H2O]+ 249.106160 155.7
[M+HCOO]- 311.107101 170.5
[M+CH3COO]- 325.122751 189.9
[M+Na-2H]- 287.083566 158.1
[M]+ 266.10835142 156.8
[M]- 266.10944858 156.8
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.