CID 54868

82394-10-3

Structural Information

Molecular Formula
C17H19NOS
SMILES
CNCC1C2=C(C(=CC=C2)OC)SCC3=CC=CC=C13
InChI
InChI=1S/C17H19NOS/c1-18-10-15-13-7-4-3-6-12(13)11-20-17-14(15)8-5-9-16(17)19-2/h3-9,15,18H,10-11H2,1-2H3
InChIKey
QUMQGGVPNQOFAT-UHFFFAOYSA-N
Compound name
1-(4-methoxy-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-N-methylmethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

285.11874 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.12602 162.6
[M+Na]+ 308.10796 174.4
[M+NH4]+ 303.15256 172.2
[M+K]+ 324.08190 165.4
[M-H]- 284.11146 167.2
[M+Na-2H]- 306.09341 169.0
[M]+ 285.11819 166.3
[M]- 285.11929 166.3
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

No patent data available for this compound.