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
5
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]+ 292.055736 164.9
[M+Na]+ 314.037678 173.5
[M-H]- 290.041184 172.2
[M+NH4]+ 309.082283 184.4
[M+K]+ 330.011618 167.0
[M+H-H2O]+ 274.045720 159.8
[M+HCOO]- 336.046661 176.9
[M+CH3COO]- 350.062311 176.7
[M+Na-2H]- 312.023126 164.2
[M]+ 291.04791142 165.6
[M]- 291.04900858 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

literature stripe

Patent stripe

patents stripe