PubChemLite - Sar125844 (C25H23FN8O2S2)

Structural Information

Molecular Formula

SMILES

C1COCCN1CCNC(=O)NC2=NC3=C(S2)C=C(C=C3)SC4=NN=C5N4N=C(C=C5)C6=CC=C(C=C6)F

InChI

InChI=1S/C25H23FN8O2S2/c26-17-3-1-16(2-4-17)19-7-8-22-30-31-25(34(22)32-19)37-18-5-6-20-21(15-18)38-24(28-20)29-23(35)27-9-10-33-11-13-36-14-12-33/h1-8,15H,9-14H2,(H2,27,28,29,35)

InChIKey

ODIUNTQOXRXOIV-UHFFFAOYSA-N

Compound name

1-[6-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]-3-(2-morpholin-4-ylethyl)urea

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	551.14424	212.2
[M+Na]+	573.12618	225.8
[M+NH4]+	568.17078	217.4
[M+K]+	589.10012	219.1
[M-H]-	549.12968	218.6
[M+Na-2H]-	571.11163	219.8
[M]+	550.13641	216.7
[M]-	550.13751	216.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

551.14424

212.2

[M+Na]+

573.12618

225.8

[M+NH4]+

568.17078

217.4

[M+K]+

589.10012

219.1

[M-H]-

549.12968

218.6

[M+Na-2H]-

571.11163

219.8

[M]+

550.13641

216.7

[M]-

550.13751

216.7

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Sar125844

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe