CID 3621985

400863-60-7

Structural Information

Molecular Formula
C25H19F3N6O3S3
SMILES
CC1=CC(=NC(=N1)NS(=O)(=O)C2=CC=C(C=C2)NC(=O)C3=C(C4=C(S3)N=C(C=C4C(F)(F)F)C5=CC=CS5)N)C
InChI
InChI=1S/C25H19F3N6O3S3/c1-12-10-13(2)31-24(30-12)34-40(36,37)15-7-5-14(6-8-15)32-22(35)21-20(29)19-16(25(26,27)28)11-17(33-23(19)39-21)18-4-3-9-38-18/h3-11H,29H2,1-2H3,(H,32,35)(H,30,31,34)
InChIKey
ZIKNYEXWMQDAGH-UHFFFAOYSA-N
Compound name
3-amino-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

604.0633 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 605.07058 231.1
[M+Na]+ 627.05252 241.6
[M-H]- 603.05602 237.4
[M+NH4]+ 622.09712 234.8
[M+K]+ 643.02646 231.8
[M+H-H2O]+ 587.06056 222.9
[M+HCOO]- 649.06150 234.8
[M+CH3COO]- 663.07715 236.6
[M+Na-2H]- 625.03797 233.5
[M]+ 604.06275 233.6
[M]- 604.06385 233.6
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.