CID 3063208

100098-72-4

Structural Information

Molecular Formula
C12H14BrNOS
SMILES
CC1(COC(=N1)SCC2=CC(=CC=C2)Br)C
InChI
InChI=1S/C12H14BrNOS/c1-12(2)8-15-11(14-12)16-7-9-4-3-5-10(13)6-9/h3-6H,7-8H2,1-2H3
InChIKey
WHNFEABOVZROCQ-UHFFFAOYSA-N
Compound name
2-[(3-bromophenyl)methylsulfanyl]-4,4-dimethyl-5H-1,3-oxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

298.99796 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.00524 150.2
[M+Na]+ 321.98718 163.7
[M-H]- 297.99068 159.8
[M+NH4]+ 317.03178 171.8
[M+K]+ 337.96112 153.3
[M+H-H2O]+ 281.99522 151.3
[M+HCOO]- 343.99616 166.3
[M+CH3COO]- 358.01181 165.9
[M+Na-2H]- 319.97263 155.5
[M]+ 298.99741 172.9
[M]- 298.99851 172.9
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.