CID 216034

37014-77-0

Structural Information

Molecular Formula
C16H25NO2S
SMILES
CC(C)NCC(COC1=CC2=C(C=C1)SCCCC2)O
InChI
InChI=1S/C16H25NO2S/c1-12(2)17-10-14(18)11-19-15-6-7-16-13(9-15)5-3-4-8-20-16/h6-7,9,12,14,17-18H,3-5,8,10-11H2,1-2H3
InChIKey
HJXXJXTUZFCFEJ-UHFFFAOYSA-N
Compound name
1-(propan-2-ylamino)-3-(2,3,4,5-tetrahydro-1-benzothiepin-7-yloxy)propan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

295.1606 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.16788 165.1
[M+Na]+ 318.14982 172.0
[M+NH4]+ 313.19442 172.4
[M+K]+ 334.12376 166.1
[M-H]- 294.15332 167.0
[M+Na-2H]- 316.13527 168.5
[M]+ 295.16005 166.9
[M]- 295.16115 166.9
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.