CID 10479502

Elubrixin

Structural Information

Molecular Formula
C17H17Cl2FN4O4S
SMILES
C1CN(CCN1)S(=O)(=O)C2=C(C=CC(=C2O)NC(=O)NC3=C(C(=CC=C3)F)Cl)Cl
InChI
InChI=1S/C17H17Cl2FN4O4S/c18-10-4-5-13(23-17(26)22-12-3-1-2-11(20)14(12)19)15(25)16(10)29(27,28)24-8-6-21-7-9-24/h1-5,21,25H,6-9H2,(H2,22,23,26)
InChIKey
YQYFEGTYCUQBEI-UHFFFAOYSA-N
Compound name
1-(2-chloro-3-fluorophenyl)-3-(4-chloro-2-hydroxy-3-piperazin-1-ylsulfonylphenyl)urea
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

7
References

545
Patents

462.03317 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.04045 195.9
[M+Na]+ 485.02239 205.9
[M+NH4]+ 480.06699 199.8
[M+K]+ 500.99633 199.4
[M-H]- 461.02589 197.0
[M+Na-2H]- 483.00784 200.9
[M]+ 462.03262 198.1
[M]- 462.03372 198.1
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