CID 53709

Brn 5087867

Structural Information

Molecular Formula

C₁₈H₁₆O₃S

SMILES

CC1=CC2=C(C=C1)SC3=C(C=C(C=C3)C(C)C(=O)O)C(=O)C2

InChI

InChI=1S/C18H16O3S/c1-10-3-5-16-13(7-10)9-15(19)14-8-12(11(2)18(20)21)4-6-17(14)22-16/h3-8,11H,9H2,1-2H3,(H,20,21)

InChIKey

HPAFMJRQXOLETH-UHFFFAOYSA-N

Compound name

2-(8-methyl-5-oxo-6H-benzo[b][1]benzothiepin-3-yl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 5
Patents: 312.082 Da
Monoisotopic Mass: 3.8
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]+	313.08928	167.6
[M+Na]+	335.07122	173.8
[M-H]-	311.07472	172.9
[M+NH4]+	330.11582	183.4
[M+K]+	351.04516	174.2
[M+H-H2O]+	295.07926	163.7
[M+HCOO]-	357.08020	179.4
[M+CH3COO]-	371.09585	178.0
[M+Na-2H]-	333.05667	168.7
[M]+	312.08145	167.4
[M]-	312.08255	167.4

Literature stripe

literature stripe

Patent stripe

patents stripe