CID 3072520

Vufb 17,689

Structural Information

Molecular Formula

C₂₁H₂₁NO₂S

SMILES

CN1CCC(=C2C3=CC=CC=C3CSC4=C2C=C(C=C4)C(=O)O)CC1

InChI

InChI=1S/C21H21NO2S/c1-22-10-8-14(9-11-22)20-17-5-3-2-4-16(17)13-25-19-7-6-15(21(23)24)12-18(19)20/h2-7,12H,8-11,13H2,1H3,(H,23,24)

InChIKey

YGPOKCQCZDXNIZ-UHFFFAOYSA-N

Compound name

11-(1-methylpiperidin-4-ylidene)-6H-benzo[c][1]benzothiepine-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 351.1293 Da
Monoisotopic Mass: 1.1
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]+	352.136576	182.6
[M+Na]+	374.118518	186.8
[M-H]-	350.122024	188.2
[M+NH4]+	369.163123	195.0
[M+K]+	390.092458	184.8
[M+H-H2O]+	334.126560	176.0
[M+HCOO]-	396.127501	190.3
[M+CH3COO]-	410.143151	190.4
[M+Na-2H]-	372.103966	182.3
[M]+	351.12875142	176.4
[M]-	351.12984858	176.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.