CID 915056

Brn 5586729

Structural Information

Molecular Formula
C16H22N2O2S
SMILES
CC1=C(C=CC(=C1)CCN2CCC(=O)NC2=S)OC(C)C
InChI
InChI=1S/C16H22N2O2S/c1-11(2)20-14-5-4-13(10-12(14)3)6-8-18-9-7-15(19)17-16(18)21/h4-5,10-11H,6-9H2,1-3H3,(H,17,19,21)
InChIKey
UHLRZTZHQRWHPG-UHFFFAOYSA-N
Compound name
1-[2-(3-methyl-4-propan-2-yloxyphenyl)ethyl]-2-sulfanylidene-1,3-diazinan-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

306.1402 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.14748 171.8
[M+Na]+ 329.12942 178.0
[M-H]- 305.13292 173.9
[M+NH4]+ 324.17402 184.1
[M+K]+ 345.10336 172.5
[M+H-H2O]+ 289.13746 163.7
[M+HCOO]- 351.13840 181.7
[M+CH3COO]- 365.15405 203.5
[M+Na-2H]- 327.11487 168.8
[M]+ 306.13965 171.2
[M]- 306.14075 171.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.