CID 5720

Zaltoprofen

Structural Information

Molecular Formula

C₁₇H₁₄O₃S

SMILES

CC(C1=CC2=C(C=C1)SC3=CC=CC=C3C(=O)C2)C(=O)O

InChI

InChI=1S/C17H14O3S/c1-10(17(19)20)11-6-7-15-12(8-11)9-14(18)13-4-2-3-5-16(13)21-15/h2-8,10H,9H2,1H3,(H,19,20)

InChIKey

MUXFZBHBYYYLTH-UHFFFAOYSA-N

Compound name

2-(6-oxo-5H-benzo[b][1]benzothiepin-3-yl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 35
References: 8810
Patents: 298.06638 Da
Monoisotopic Mass: 3.5
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]+	299.073656	163.9
[M+Na]+	321.055598	169.7
[M-H]-	297.059104	169.0
[M+NH4]+	316.100203	179.9
[M+K]+	337.029538	170.1
[M+H-H2O]+	281.063640	159.9
[M+HCOO]-	343.064581	176.0
[M+CH3COO]-	357.080231	174.3
[M+Na-2H]-	319.041046	166.0
[M]+	298.06583142	163.0
[M]-	298.06692858	163.0

Literature stripe

literature stripe

Patent stripe

patents stripe