CID 3040673

Brn 0452199

Structural Information

Molecular Formula
C20H24N2O2S
SMILES
CCS(=O)(=O)C1=CC2=C(C=C1)N(C3=CC=CC=C3C=C2CCNC)C
InChI
InChI=1S/C20H24N2O2S/c1-4-25(23,24)17-9-10-20-18(14-17)15(11-12-21-2)13-16-7-5-6-8-19(16)22(20)3/h5-10,13-14,21H,4,11-12H2,1-3H3
InChIKey
NDKTZWQDILBKGC-UHFFFAOYSA-N
Compound name
2-(3-ethylsulfonyl-11-methylbenzo[b][1]benzazepin-5-yl)-N-methylethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

356.15585 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.16313 185.5
[M+Na]+ 379.14507 192.6
[M-H]- 355.14857 190.7
[M+NH4]+ 374.18967 199.1
[M+K]+ 395.11901 191.8
[M+H-H2O]+ 339.15311 179.0
[M+HCOO]- 401.15405 199.3
[M+CH3COO]- 415.16970 217.8
[M+Na-2H]- 377.13052 189.6
[M]+ 356.15530 187.9
[M]- 356.15640 187.9
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

patents stripe