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 163.7
[M+Na]+ 308.10796 169.7
[M-H]- 284.11146 169.9
[M+NH4]+ 303.15256 181.1
[M+K]+ 324.08190 169.4
[M+H-H2O]+ 268.11600 158.8
[M+HCOO]- 330.11694 179.5
[M+CH3COO]- 344.13259 174.6
[M+Na-2H]- 306.09341 168.3
[M]+ 285.11819 163.5
[M]- 285.11929 163.5
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.