CID 10782780

(3-amino-1-benzothien-2-yl)(4-bromophenyl)methanone

Structural Information

Molecular Formula
C15H10BrNOS
SMILES
C1=CC=C2C(=C1)C(=C(S2)C(=O)C3=CC=C(C=C3)Br)N
InChI
InChI=1S/C15H10BrNOS/c16-10-7-5-9(6-8-10)14(18)15-13(17)11-3-1-2-4-12(11)19-15/h1-8H,17H2
InChIKey
LBVLINWFTPHELL-UHFFFAOYSA-N
Compound name
(3-amino-1-benzothiophen-2-yl)-(4-bromophenyl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

330.96664 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.97392 161.5
[M+Na]+ 353.95586 175.2
[M-H]- 329.95936 172.3
[M+NH4]+ 349.00046 182.4
[M+K]+ 369.92980 161.9
[M+H-H2O]+ 313.96390 161.6
[M+HCOO]- 375.96484 180.1
[M+CH3COO]- 389.98049 176.5
[M+Na-2H]- 351.94131 165.5
[M]+ 330.96609 182.6
[M]- 330.96719 182.6
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.