CID 3073914

8-((3-tert-butylamino-2-methoxypropyl)oxy)thiochroman oxalate

Structural Information

Molecular Formula
C17H27NO2S
SMILES
CC(C)(C)NCC(COC1=CC=CC2=C1SCCC2)OC
InChI
InChI=1S/C17H27NO2S/c1-17(2,3)18-11-14(19-4)12-20-15-9-5-7-13-8-6-10-21-16(13)15/h5,7,9,14,18H,6,8,10-12H2,1-4H3
InChIKey
DBJAQMXVMJLOMX-UHFFFAOYSA-N
Compound name
N-[3-(3,4-dihydro-2H-thiochromen-8-yloxy)-2-methoxypropyl]-2-methylpropan-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

309.17624 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.18352 173.8
[M+Na]+ 332.16546 177.1
[M-H]- 308.16896 176.7
[M+NH4]+ 327.21006 189.8
[M+K]+ 348.13940 174.2
[M+H-H2O]+ 292.17350 166.9
[M+HCOO]- 354.17444 186.3
[M+CH3COO]- 368.19009 207.8
[M+Na-2H]- 330.15091 176.1
[M]+ 309.17569 176.1
[M]- 309.17679 176.1
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