CID 855847

247206-87-7

Structural Information

Molecular Formula
C15H14BrNOS
SMILES
C1CCC2=C(C1)C(=C(S2)N)C(=O)C3=CC=C(C=C3)Br
InChI
InChI=1S/C15H14BrNOS/c16-10-7-5-9(6-8-10)14(18)13-11-3-1-2-4-12(11)19-15(13)17/h5-8H,1-4,17H2
InChIKey
FQABKSSRXRPGDZ-UHFFFAOYSA-N
Compound name
(2-amino-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-(4-bromophenyl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

3
Patents

334.99796 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.00524 157.8
[M+Na]+ 357.98718 160.3
[M+NH4]+ 353.03178 163.8
[M+K]+ 373.96112 159.6
[M-H]- 333.99068 161.0
[M+Na-2H]- 355.97263 161.2
[M]+ 334.99741 158.3
[M]- 334.99851 158.3
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

patents stripe