CID 3021323

Brn 5570761

Structural Information

Molecular Formula
C16H22N2O2S
SMILES
CC(C)COC1=CC=C(C=C1)CCN2CCC(=O)NC2=S
InChI
InChI=1S/C16H22N2O2S/c1-12(2)11-20-14-5-3-13(4-6-14)7-9-18-10-8-15(19)17-16(18)21/h3-6,12H,7-11H2,1-2H3,(H,17,19,21)
InChIKey
XTZYBZMXUWTENX-UHFFFAOYSA-N
Compound name
1-[2-[4-(2-methylpropoxy)phenyl]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

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.14748 172.0
[M+Na]+ 329.12942 177.3
[M-H]- 305.13292 173.7
[M+NH4]+ 324.17402 184.0
[M+K]+ 345.10336 171.8
[M+H-H2O]+ 289.13746 163.6
[M+HCOO]- 351.13840 181.9
[M+CH3COO]- 365.15405 202.3
[M+Na-2H]- 327.11487 169.7
[M]+ 306.13965 170.9
[M]- 306.14075 170.9
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.