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]+ 267.11618 161.4
[M+Na]+ 289.09812 167.9
[M-H]- 265.10162 162.4
[M+NH4]+ 284.14272 178.2
[M+K]+ 305.07206 162.7
[M+H-H2O]+ 249.10616 155.7
[M+HCOO]- 311.10710 170.5
[M+CH3COO]- 325.12275 189.9
[M+Na-2H]- 287.08357 158.1
[M]+ 266.10835 156.8
[M]- 266.10945 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.