CID 54853

82387-05-1

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 167.8
[M+Na]+ 322.12362 172.9
[M-H]- 298.12712 175.5
[M+NH4]+ 317.16822 183.8
[M+K]+ 338.09756 174.4
[M+H-H2O]+ 282.13166 162.3
[M+HCOO]- 344.13260 183.0
[M+CH3COO]- 358.14825 178.7
[M+Na-2H]- 320.10907 172.5
[M]+ 299.13385 169.1
[M]- 299.13495 169.1
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