CID 6448458

Vufb 17,749

Structural Information

Molecular Formula
C20H21NO2S
SMILES
CN(C)CC/C=C/1\C2=CC=CC=C2CSC3=C1C=C(C=C3)C(=O)O
InChI
InChI=1S/C20H21NO2S/c1-21(2)11-5-8-17-16-7-4-3-6-15(16)13-24-19-10-9-14(20(22)23)12-18(17)19/h3-4,6-10,12H,5,11,13H2,1-2H3,(H,22,23)/b17-8+
InChIKey
ZZGLZNOFBAPQON-CAOOACKPSA-N
Compound name
(11E)-11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzothiepine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

339.1293 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.13658 178.2
[M+Na]+ 362.11852 182.6
[M-H]- 338.12202 184.0
[M+NH4]+ 357.16312 193.1
[M+K]+ 378.09246 182.6
[M+H-H2O]+ 322.12656 173.0
[M+HCOO]- 384.12750 191.5
[M+CH3COO]- 398.14315 215.0
[M+Na-2H]- 360.10397 179.6
[M]+ 339.12875 177.8
[M]- 339.12985 177.8
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.