CID 135862

87075-33-0

Structural Information

Molecular Formula
C16H21NO6S
SMILES
CC(C)NCC(COC1=CC=C(C2=CC=CC=C21)OS(=O)(=O)O)O
InChI
InChI=1S/C16H21NO6S/c1-11(2)17-9-12(18)10-22-15-7-8-16(23-24(19,20)21)14-6-4-3-5-13(14)15/h3-8,11-12,17-18H,9-10H2,1-2H3,(H,19,20,21)
InChIKey
ODCKICSDIPVTRM-UHFFFAOYSA-N
Compound name
[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]naphthalen-1-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

6
References

1615
Patents

355.10895 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.11623 177.7
[M+Na]+ 378.09817 182.3
[M-H]- 354.10167 178.7
[M+NH4]+ 373.14277 189.8
[M+K]+ 394.07211 179.6
[M+H-H2O]+ 338.10621 170.9
[M+HCOO]- 400.10715 190.3
[M+CH3COO]- 414.12280 209.4
[M+Na-2H]- 376.08362 180.8
[M]+ 355.10840 182.8
[M]- 355.10950 182.8
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