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 166.8
[M+Na]+ 318.14982 167.5
[M-H]- 294.15332 169.5
[M+NH4]+ 313.19442 181.2
[M+K]+ 334.12376 169.2
[M+H-H2O]+ 278.15786 161.1
[M+HCOO]- 340.15880 178.3
[M+CH3COO]- 354.17445 203.9
[M+Na-2H]- 316.13527 166.8
[M]+ 295.16005 163.6
[M]- 295.16115 163.6
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.