CID 23693

Brn 2477074

Structural Information

Molecular Formula
C19H21NO2S
SMILES
CN(C)CCS(=O)(=O)C1C2=CC=CC=C2C=CC3=CC=CC=C13
InChI
InChI=1S/C19H21NO2S/c1-20(2)13-14-23(21,22)19-17-9-5-3-7-15(17)11-12-16-8-4-6-10-18(16)19/h3-12,19H,13-14H2,1-2H3
InChIKey
DCMRDTVQRGJUBV-UHFFFAOYSA-N
Compound name
N,N-dimethyl-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylsulfonyl)ethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

327.1293 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.13658 176.0
[M+Na]+ 350.11852 182.0
[M-H]- 326.12202 183.5
[M+NH4]+ 345.16312 192.0
[M+K]+ 366.09246 182.6
[M+H-H2O]+ 310.12656 170.8
[M+HCOO]- 372.12750 191.9
[M+CH3COO]- 386.14315 213.4
[M+Na-2H]- 348.10397 181.3
[M]+ 327.12875 178.1
[M]- 327.12985 178.1
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.