CID 132260161

At-007

Structural Information

Molecular Formula
C17H10F3N3O3S2
SMILES
C1=CC2=C(C=C1C(F)(F)F)N=C(S2)CN3C(=O)C4=CSC=C4C(=N3)CC(=O)O
InChI
InChI=1S/C17H10F3N3O3S2/c18-17(19,20)8-1-2-13-12(3-8)21-14(28-13)5-23-16(26)10-7-27-6-9(10)11(22-23)4-15(24)25/h1-3,6-7H,4-5H2,(H,24,25)
InChIKey
ORQGHAJIWGGFJK-UHFFFAOYSA-N
Compound name
2-[4-oxo-3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]thieno[3,4-d]pyridazin-1-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

2
References

58
Patents

425.01157 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 426.01885 190.7
[M+Na]+ 448.00079 200.8
[M+NH4]+ 443.04539 195.0
[M+K]+ 463.97473 195.6
[M-H]- 424.00429 188.0
[M+Na-2H]- 445.98624 193.2
[M]+ 425.01102 192.0
[M]- 425.01212 192.0
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