CID 3071307

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

Structural Information

Molecular Formula
C21H27NOS
SMILES
CCN(CC)CCSC1C2=CC=CC=C2COC3=C(C=CC=C13)C
InChI
InChI=1S/C21H27NOS/c1-4-22(5-2)13-14-24-21-18-11-7-6-10-17(18)15-23-20-16(3)9-8-12-19(20)21/h6-12,21H,4-5,13-15H2,1-3H3
InChIKey
HBSUWBXTUSZLDU-UHFFFAOYSA-N
Compound name
N,N-diethyl-2-[(4-methyl-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)sulfanyl]ethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
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 181.1
[M+Na]+ 364.17056 185.7
[M-H]- 340.17406 188.6
[M+NH4]+ 359.21516 195.7
[M+K]+ 380.14450 186.7
[M+H-H2O]+ 324.17860 175.1
[M+HCOO]- 386.17954 195.2
[M+CH3COO]- 400.19519 191.0
[M+Na-2H]- 362.15601 183.6
[M]+ 341.18079 183.7
[M]- 341.18189 183.7
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