CID 483122

Oprea1_143248

Structural Information

Molecular Formula
C16H18BrNOS
SMILES
CC1(CC(CCO1)C2=NC(=CS2)C3=CC=C(C=C3)Br)C
InChI
InChI=1S/C16H18BrNOS/c1-16(2)9-12(7-8-19-16)15-18-14(10-20-15)11-3-5-13(17)6-4-11/h3-6,10,12H,7-9H2,1-2H3
InChIKey
WJJSRODBFJSOON-UHFFFAOYSA-N
Compound name
4-(4-bromophenyl)-2-(2,2-dimethyloxan-4-yl)-1,3-thiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

351.02924 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.03652 166.1
[M+Na]+ 374.01846 177.9
[M-H]- 350.02196 178.0
[M+NH4]+ 369.06306 185.3
[M+K]+ 389.99240 167.2
[M+H-H2O]+ 334.02650 166.5
[M+HCOO]- 396.02744 179.7
[M+CH3COO]- 410.04309 180.2
[M+Na-2H]- 372.00391 168.9
[M]+ 351.02869 185.6
[M]- 351.02979 185.6
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.