CID 855908

(2-amino-4,5,6,7-tetrahydrobenzo[b]thiophen-3-yl)(4-chlorophenyl)methanone

Structural Information

Molecular Formula
C15H14ClNOS
SMILES
C1CCC2=C(C1)C(=C(S2)N)C(=O)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C15H14ClNOS/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
OTZVBZFYMFTYKH-UHFFFAOYSA-N
Compound name
(2-amino-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-(4-chlorophenyl)methanone
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

10
References

47
Patents

291.04846 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.05574 164.9
[M+Na]+ 314.03768 173.5
[M-H]- 290.04118 172.2
[M+NH4]+ 309.08228 184.4
[M+K]+ 330.01162 167.0
[M+H-H2O]+ 274.04572 159.8
[M+HCOO]- 336.04666 176.9
[M+CH3COO]- 350.06231 176.7
[M+Na-2H]- 312.02313 164.2
[M]+ 291.04791 165.6
[M]- 291.04901 165.6
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.