CID 3071306

2-methyl-11-(2-(diethylamino)ethyl)thio-6,11-dihydrodibenz(b,e)oxepin hydrochloride

Structural Information

Molecular Formula
C21H27NOS
SMILES
CCN(CC)CCSC1C2=CC=CC=C2COC3=C1C=C(C=C3)C
InChI
InChI=1S/C21H27NOS/c1-4-22(5-2)12-13-24-21-18-9-7-6-8-17(18)15-23-20-11-10-16(3)14-19(20)21/h6-11,14,21H,4-5,12-13,15H2,1-3H3
InChIKey
SABMIKGYBLKYRK-UHFFFAOYSA-N
Compound name
N,N-diethyl-2-[(2-methyl-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)sulfanyl]ethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

341.18134 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.18862 182.6
[M+Na]+ 364.17056 194.1
[M+NH4]+ 359.21516 191.6
[M+K]+ 380.14450 184.7
[M-H]- 340.17406 188.5
[M+Na-2H]- 362.15601 187.5
[M]+ 341.18079 186.7
[M]- 341.18189 186.7
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