CID 2535023

29462-24-6

Structural Information

Molecular Formula
C13H13NOS2
SMILES
C1CCC2=C(C1)C(=C(S2)N)C(=O)C3=CC=CS3
InChI
InChI=1S/C13H13NOS2/c14-13-11(12(15)10-6-3-7-16-10)8-4-1-2-5-9(8)17-13/h3,6-7H,1-2,4-5,14H2
InChIKey
PLVGUPYLMPDNAR-UHFFFAOYSA-N
Compound name
(2-amino-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-thiophen-2-ylmethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

16
Patents

263.04385 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 264.05113 154.3
[M+Na]+ 286.03307 164.5
[M+NH4]+ 281.07767 164.5
[M+K]+ 302.00701 157.7
[M-H]- 262.03657 159.0
[M+Na-2H]- 284.01852 159.5
[M]+ 263.04330 157.9
[M]- 263.04440 157.9
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