CID 398468

199852-48-7

Structural Information

Molecular Formula
C18H21BrN2OS
SMILES
CCC1=C(N2C(CSC2=NC1=O)CBr)CC3=CC(=CC(=C3)C)C
InChI
InChI=1S/C18H21BrN2OS/c1-4-15-16(8-13-6-11(2)5-12(3)7-13)21-14(9-19)10-23-18(21)20-17(15)22/h5-7,14H,4,8-10H2,1-3H3
InChIKey
VXSQSHSYDFDUAU-UHFFFAOYSA-N
Compound name
3-(bromomethyl)-5-[(3,5-dimethylphenyl)methyl]-6-ethyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

392.0558 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.06308 177.5
[M+Na]+ 415.04502 191.8
[M-H]- 391.04852 186.1
[M+NH4]+ 410.08962 195.1
[M+K]+ 431.01896 178.1
[M+H-H2O]+ 375.05306 177.0
[M+HCOO]- 437.05400 190.9
[M+CH3COO]- 451.06965 191.0
[M+Na-2H]- 413.03047 177.8
[M]+ 392.05525 201.2
[M]- 392.05635 201.2
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.