CID 54851

2-(6h-benzo[b][1,5]benzoxathiepin-6-yl)-n,n-dimethylethanamine

Structural Information

Molecular Formula
C17H19NOS
SMILES
CN(C)CCC1C2=CC=CC=C2OC3=CC=CC=C3S1
InChI
InChI=1S/C17H19NOS/c1-18(2)12-11-16-13-7-3-4-8-14(13)19-15-9-5-6-10-17(15)20-16/h3-10,16H,11-12H2,1-2H3
InChIKey
UAFVYCBWJBEHFW-UHFFFAOYSA-N
Compound name
2-(6H-benzo[b][1,5]benzoxathiepin-6-yl)-N,N-dimethylethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

285.11874 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.12602 163.4
[M+Na]+ 308.10796 168.9
[M-H]- 284.11146 171.3
[M+NH4]+ 303.15256 179.9
[M+K]+ 324.08190 170.6
[M+H-H2O]+ 268.11600 158.1
[M+HCOO]- 330.11694 178.9
[M+CH3COO]- 344.13259 174.7
[M+Na-2H]- 306.09341 168.5
[M]+ 285.11819 164.4
[M]- 285.11929 164.4
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