CID 3337839

459147-39-8

Structural Information

Molecular Formula
C21H20N2OS3
SMILES
CCCCS(=O)C1=C(C2=C(S1)N=C(C=C2C3=CC=CC=C3)C4=CC=CS4)N
InChI
InChI=1S/C21H20N2OS3/c1-2-3-12-27(24)21-19(22)18-15(14-8-5-4-6-9-14)13-16(23-20(18)26-21)17-10-7-11-25-17/h4-11,13H,2-3,12,22H2,1H3
InChIKey
LCYAYKSMOVLVRL-UHFFFAOYSA-N
Compound name
2-butylsulfinyl-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridin-3-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

21
References

126
Patents

412.0738 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.08108 187.0
[M+Na]+ 435.06302 200.0
[M+NH4]+ 430.10762 196.4
[M+K]+ 451.03696 189.7
[M-H]- 411.06652 194.0
[M+Na-2H]- 433.04847 194.4
[M]+ 412.07325 192.4
[M]- 412.07435 192.4
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