CID 826585

33301-24-5

Structural Information

Molecular Formula
C19H21NO2S
SMILES
CN(C)CC/C=C/1\C2=CC=CC=C2CS(=O)(=O)C3=CC=CC=C31
InChI
InChI=1S/C19H21NO2S/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-23(21,22)19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3/b17-11+
InChIKey
SDAOUNLJPTVJAJ-GZTJUZNOSA-N
Compound name
(3E)-3-(5,5-dioxo-6H-benzo[c][1]benzothiepin-11-ylidene)-N,N-dimethylpropan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

327.1293 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.13658 175.1
[M+Na]+ 350.11852 181.8
[M-H]- 326.12202 182.5
[M+NH4]+ 345.16312 193.0
[M+K]+ 366.09246 181.1
[M+H-H2O]+ 310.12656 169.6
[M+HCOO]- 372.12750 191.1
[M+CH3COO]- 386.14315 185.8
[M+Na-2H]- 348.10397 179.1
[M]+ 327.12875 176.1
[M]- 327.12985 176.1
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.