CID 582517

2-(4-bromo-phenyl)-1-morpholin-4-yl-ethanethione

Structural Information

Molecular Formula
C12H14BrNOS
SMILES
C1COCCN1C(=S)CC2=CC=C(C=C2)Br
InChI
InChI=1S/C12H14BrNOS/c13-11-3-1-10(2-4-11)9-12(16)14-5-7-15-8-6-14/h1-4H,5-9H2
InChIKey
ATAIOLZLNJVXLP-UHFFFAOYSA-N
Compound name
2-(4-bromophenyl)-1-morpholin-4-ylethanethione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

298.99796 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.00524 151.8
[M+Na]+ 321.98718 161.2
[M-H]- 297.99068 159.8
[M+NH4]+ 317.03178 168.8
[M+K]+ 337.96112 150.4
[M+H-H2O]+ 281.99522 151.4
[M+HCOO]- 343.99616 163.3
[M+CH3COO]- 358.01181 165.0
[M+Na-2H]- 319.97263 155.8
[M]+ 298.99741 168.7
[M]- 298.99851 168.7
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.