CID 3745208

[3-amino-6-(4-methylphenyl)-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl](phenyl)methanone

Structural Information

Molecular Formula
C22H15F3N2OS
SMILES
CC1=CC=C(C=C1)C2=NC3=C(C(=C2)C(F)(F)F)C(=C(S3)C(=O)C4=CC=CC=C4)N
InChI
InChI=1S/C22H15F3N2OS/c1-12-7-9-13(10-8-12)16-11-15(22(23,24)25)17-18(26)20(29-21(17)27-16)19(28)14-5-3-2-4-6-14/h2-11H,26H2,1H3
InChIKey
PJWSEHRAFSKUJC-UHFFFAOYSA-N
Compound name
[3-amino-6-(4-methylphenyl)-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-phenylmethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

412.08572 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.09300 193.4
[M+Na]+ 435.07494 205.5
[M+NH4]+ 430.11954 199.3
[M+K]+ 451.04888 198.0
[M-H]- 411.07844 195.3
[M+Na-2H]- 433.06039 200.3
[M]+ 412.08517 196.1
[M]- 412.08627 196.1
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.