CID 3764302

6-[4-(allyloxy)phenyl]-3-amino-n-(4-chlorophenyl)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide

Structural Information

Molecular Formula
C24H17ClF3N3O2S
SMILES
C=CCOC1=CC=C(C=C1)C2=NC3=C(C(=C2)C(F)(F)F)C(=C(S3)C(=O)NC4=CC=C(C=C4)Cl)N
InChI
InChI=1S/C24H17ClF3N3O2S/c1-2-11-33-16-9-3-13(4-10-16)18-12-17(24(26,27)28)19-20(29)21(34-23(19)31-18)22(32)30-15-7-5-14(25)6-8-15/h2-10,12H,1,11,29H2,(H,30,32)
InChIKey
BAHUIMFASSBBPE-UHFFFAOYSA-N
Compound name
3-amino-N-(4-chlorophenyl)-6-(4-prop-2-enoxyphenyl)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

503.0682 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 504.07548 216.0
[M+Na]+ 526.05742 226.8
[M-H]- 502.06092 222.1
[M+NH4]+ 521.10202 225.3
[M+K]+ 542.03136 217.2
[M+H-H2O]+ 486.06546 205.2
[M+HCOO]- 548.06640 225.8
[M+CH3COO]- 562.08205 241.4
[M+Na-2H]- 524.04287 214.6
[M]+ 503.06765 219.8
[M]- 503.06875 219.8
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.