CID 3041619

Brn 1392725

Structural Information

Molecular Formula
C19H23NOS
SMILES
CC1=CC2=C(C=C1)OCC3=CC=CC=C3C2SCCN(C)C
InChI
InChI=1S/C19H23NOS/c1-14-8-9-18-17(12-14)19(22-11-10-20(2)3)16-7-5-4-6-15(16)13-21-18/h4-9,12,19H,10-11,13H2,1-3H3
InChIKey
QTAFMYSGGGANAK-UHFFFAOYSA-N
Compound name
N,N-dimethyl-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

2
Patents

313.15002 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.15730 174.0
[M+Na]+ 336.13924 185.9
[M+NH4]+ 331.18384 183.3
[M+K]+ 352.11318 177.0
[M-H]- 312.14274 180.0
[M+Na-2H]- 334.12469 179.4
[M]+ 313.14947 178.1
[M]- 313.15057 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

patents stripe