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 182.6
[M+Na]+ 374.11852 186.8
[M-H]- 350.12202 188.2
[M+NH4]+ 369.16312 195.0
[M+K]+ 390.09246 184.8
[M+H-H2O]+ 334.12656 176.0
[M+HCOO]- 396.12750 190.3
[M+CH3COO]- 410.14315 190.4
[M+Na-2H]- 372.10397 182.3
[M]+ 351.12875 176.4
[M]- 351.12985 176.4
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.