CID 3021322

Brn 5570762

Structural Information

Molecular Formula
C16H22N2O2S
SMILES
CCCCOC1=CC=C(C=C1)CCN2CCC(=O)NC2=S
InChI
InChI=1S/C16H22N2O2S/c1-2-3-12-20-14-6-4-13(5-7-14)8-10-18-11-9-15(19)17-16(18)21/h4-7H,2-3,8-12H2,1H3,(H,17,19,21)
InChIKey
CRBXDKKCDWMHIX-UHFFFAOYSA-N
Compound name
1-[2-(4-butoxyphenyl)ethyl]-2-sulfanylidene-1,3-diazinan-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

306.1402 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.14748 172.0
[M+Na]+ 329.12942 177.7
[M-H]- 305.13292 173.7
[M+NH4]+ 324.17402 184.1
[M+K]+ 345.10336 171.6
[M+H-H2O]+ 289.13746 163.4
[M+HCOO]- 351.13840 183.1
[M+CH3COO]- 365.15405 201.4
[M+Na-2H]- 327.11487 170.7
[M]+ 306.13965 171.5
[M]- 306.14075 171.5
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.