CID 759066

40312-30-9

Structural Information

Molecular Formula
C16H17NO2S
SMILES
COC1=CC=C(C=C1)C(=O)C2=C(SC3=C2CCCC3)N
InChI
InChI=1S/C16H17NO2S/c1-19-11-8-6-10(7-9-11)15(18)14-12-4-2-3-5-13(12)20-16(14)17/h6-9H,2-5,17H2,1H3
InChIKey
IQHWZRXYZAPXKD-UHFFFAOYSA-N
Compound name
(2-amino-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-(4-methoxyphenyl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

9
Patents

287.098 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.10528 164.1
[M+Na]+ 310.08722 175.4
[M+NH4]+ 305.13182 173.4
[M+K]+ 326.06116 168.4
[M-H]- 286.09072 168.9
[M+Na-2H]- 308.07267 169.8
[M]+ 287.09745 167.4
[M]- 287.09855 167.4
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