CID 91809202

Cudetaxestat

Structural Information

Molecular Formula
C21H15Cl2F2N3O2S
SMILES
CCCN1C=C(C=N1)N2C3=C(C=CC(=C3F)Cl)C(=C2Cl)SC4=CC=CC(=C4F)C(=O)O
InChI
InChI=1S/C21H15Cl2F2N3O2S/c1-2-8-27-10-11(9-26-27)28-18-13(6-7-14(22)17(18)25)19(20(28)23)31-15-5-3-4-12(16(15)24)21(29)30/h3-7,9-10H,2,8H2,1H3,(H,29,30)
InChIKey
NMDFAQXLJQRHMS-UHFFFAOYSA-N
Compound name
3-[2,6-dichloro-7-fluoro-1-(1-propylpyrazol-4-yl)indol-3-yl]sulfanyl-2-fluorobenzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

79
Patents

481.023 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 482.03028 206.1
[M+Na]+ 504.01222 220.5
[M-H]- 480.01572 211.2
[M+NH4]+ 499.05682 217.0
[M+K]+ 519.98616 211.2
[M+H-H2O]+ 464.02026 197.4
[M+HCOO]- 526.02120 209.9
[M+CH3COO]- 540.03685 215.4
[M+Na-2H]- 501.99767 199.4
[M]+ 481.02245 215.4
[M]- 481.02355 215.4
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

patents stripe