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

149
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

literature stripe

Patent stripe

patents stripe