CID 52748

2-methoxy-11-(3-(methylamino)-1-azetidinyl)dibenzo(b,e)thiepin

Structural Information

Molecular Formula
C19H22N2OS
SMILES
CNC1CN(C1)C2C3=CC=CC=C3CSC4=C2C=C(C=C4)OC
InChI
InChI=1S/C19H22N2OS/c1-20-14-10-21(11-14)19-16-6-4-3-5-13(16)12-23-18-8-7-15(22-2)9-17(18)19/h3-9,14,19-20H,10-12H2,1-2H3
InChIKey
QGHSMRZUZSSFGC-UHFFFAOYSA-N
Compound name
1-(2-methoxy-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-N-methylazetidin-3-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

326.1453 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.15258 174.2
[M+Na]+ 349.13452 178.4
[M-H]- 325.13802 181.1
[M+NH4]+ 344.17912 182.4
[M+K]+ 365.10846 179.9
[M+H-H2O]+ 309.14256 162.3
[M+HCOO]- 371.14350 186.3
[M+CH3COO]- 385.15915 183.0
[M+Na-2H]- 347.11997 176.3
[M]+ 326.14475 180.6
[M]- 326.14585 180.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe