CID 209615

1-(isopropylamino)-3-(1-naphthylthio)-2-propanol hydrochloride

Structural Information

Molecular Formula
C16H21NOS
SMILES
CC(C)NCC(CSC1=CC=CC2=CC=CC=C21)O
InChI
InChI=1S/C16H21NOS/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3
InChIKey
CMCCJYGFNHQHCP-UHFFFAOYSA-N
Compound name
1-naphthalen-1-ylsulfanyl-3-(propan-2-ylamino)propan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

275.1344 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.14168 162.9
[M+Na]+ 298.12362 167.7
[M-H]- 274.12712 165.2
[M+NH4]+ 293.16822 179.6
[M+K]+ 314.09756 163.1
[M+H-H2O]+ 258.13166 156.2
[M+HCOO]- 320.13260 177.4
[M+CH3COO]- 334.14825 200.7
[M+Na-2H]- 296.10907 165.0
[M]+ 275.13385 164.3
[M]- 275.13495 164.3
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.