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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.13658 181.9
[M+Na]+ 374.11852 193.2
[M+NH4]+ 369.16312 190.0
[M+K]+ 390.09246 184.7
[M-H]- 350.12202 186.0
[M+Na-2H]- 372.10397 186.8
[M]+ 351.12875 185.2
[M]- 351.12985 185.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.