CID 54853

11h-dibenz(b,f)-1,4-oxathiepin-11-propanamine, n,n-dimethyl-, ethanedioate, hydrate (2:2:1)

Structural Information

Molecular Formula
C18H21NOS
SMILES
CN(C)CCCC1C2=CC=CC=C2OC3=CC=CC=C3S1
InChI
InChI=1S/C18H21NOS/c1-19(2)13-7-12-17-14-8-3-4-9-15(14)20-16-10-5-6-11-18(16)21-17/h3-6,8-11,17H,7,12-13H2,1-2H3
InChIKey
JOCYBRWMQPUNJJ-UHFFFAOYSA-N
Compound name
3-(6H-benzo[b][1,5]benzoxathiepin-6-yl)-N,N-dimethylpropan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

299.1344 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.14168 169.3
[M+Na]+ 322.12362 181.1
[M+NH4]+ 317.16822 178.8
[M+K]+ 338.09756 172.3
[M-H]- 298.12712 175.4
[M+Na-2H]- 320.10907 175.3
[M]+ 299.13385 173.5
[M]- 299.13495 173.5
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

patents stripe