CID 3067921

Brn 4523856

Structural Information

Molecular Formula

C₁₇H₁₆O₃S

SMILES

COC1=CC=CC2=C1SCC3=CC=CC=C3C2CC(=O)O

InChI

InChI=1S/C17H16O3S/c1-20-15-8-4-7-13-14(9-16(18)19)12-6-3-2-5-11(12)10-21-17(13)15/h2-8,14H,9-10H2,1H3,(H,18,19)

InChIKey

QKPSDEQAFUFFKQ-UHFFFAOYSA-N

Compound name

2-(4-methoxy-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 300.082 Da
Monoisotopic Mass: 3.2
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]+	301.089276	165.4
[M+Na]+	323.071218	171.2
[M-H]-	299.074724	170.4
[M+NH4]+	318.115823	181.5
[M+K]+	339.045158	171.5
[M+H-H2O]+	283.079260	161.1
[M+HCOO]-	345.080201	178.3
[M+CH3COO]-	359.095851	175.8
[M+Na-2H]-	321.056666	168.4
[M]+	300.08145142	165.6
[M]-	300.08254858	165.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe