CID 3782497

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

Structural Information

Molecular Formula
C22H14BrF3N2OS
SMILES
CC1=CC=C(C=C1)C(=O)C2=C(C3=C(S2)N=C(C=C3C(F)(F)F)C4=CC=C(C=C4)Br)N
InChI
InChI=1S/C22H14BrF3N2OS/c1-11-2-4-13(5-3-11)19(29)20-18(27)17-15(22(24,25)26)10-16(28-21(17)30-20)12-6-8-14(23)9-7-12/h2-10H,27H2,1H3
InChIKey
UAHROBAZFUTUMS-UHFFFAOYSA-N
Compound name
[3-amino-6-(4-bromophenyl)-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-(4-methylphenyl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

489.99622 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 491.00350 204.3
[M+Na]+ 512.98544 218.5
[M-H]- 488.98894 213.2
[M+NH4]+ 508.03004 217.8
[M+K]+ 528.95938 203.3
[M+H-H2O]+ 472.99348 200.5
[M+HCOO]- 534.99442 216.0
[M+CH3COO]- 549.01007 215.4
[M+Na-2H]- 510.97089 204.1
[M]+ 489.99567 223.3
[M]- 489.99677 223.3
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.