CID 36920

Tertatolol

Structural Information

Molecular Formula
C16H25NO2S
SMILES
CC(C)(C)NCC(COC1=CC=CC2=C1SCCC2)O
InChI
InChI=1S/C16H25NO2S/c1-16(2,3)17-10-13(18)11-19-14-8-4-6-12-7-5-9-20-15(12)14/h4,6,8,13,17-18H,5,7,9-11H2,1-3H3
InChIKey
HTWFXPCUFWKXOP-UHFFFAOYSA-N
Compound name
1-(tert-butylamino)-3-(3,4-dihydro-2H-thiochromen-8-yloxy)propan-2-ol
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

141
References

6297
Patents

295.1606 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.16788 169.0
[M+Na]+ 318.14982 172.4
[M-H]- 294.15332 170.6
[M+NH4]+ 313.19442 184.9
[M+K]+ 334.12376 168.8
[M+H-H2O]+ 278.15786 162.7
[M+HCOO]- 340.15880 180.4
[M+CH3COO]- 354.17445 202.3
[M+Na-2H]- 316.13527 171.5
[M]+ 295.16005 169.2
[M]- 295.16115 169.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe