CID 72154

Tioxaprofen

Structural Information

Molecular Formula

C₁₈H₁₃Cl₂NO₃S

SMILES

CC(C(=O)O)SC1=NC(=C(O1)C2=CC=C(C=C2)Cl)C3=CC=C(C=C3)Cl

InChI

InChI=1S/C18H13Cl2NO3S/c1-10(17(22)23)25-18-21-15(11-2-6-13(19)7-3-11)16(24-18)12-4-8-14(20)9-5-12/h2-10H,1H3,(H,22,23)

InChIKey

WGDADRBTCPGSDG-UHFFFAOYSA-N

Compound name

2-[[4,5-bis(4-chlorophenyl)-1,3-oxazol-2-yl]sulfanyl]propanoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 5
References: 9847
Patents: 392.99933 Da
Monoisotopic Mass: 5.8
XlogP (predicted)

Profile

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]+	394.006606	185.6
[M+Na]+	415.988548	195.7
[M-H]-	391.992054	194.2
[M+NH4]+	411.033153	197.6
[M+K]+	431.962488	189.8
[M+H-H2O]+	375.996590	179.5
[M+HCOO]-	437.997531	191.6
[M+CH3COO]-	452.013181	196.2
[M+Na-2H]-	413.973996	183.0
[M]+	392.99878142	193.4
[M]-	392.99987858	193.4

Literature stripe

literature stripe

Patent stripe

patents stripe