CID 3040153

1-(dibutylamino)-3-(isopropylthio)-2-propanol hydrochloride

Structural Information

Molecular Formula
C14H31NOS
SMILES
CCCCN(CCCC)CC(CSC(C)C)O
InChI
InChI=1S/C14H31NOS/c1-5-7-9-15(10-8-6-2)11-14(16)12-17-13(3)4/h13-14,16H,5-12H2,1-4H3
InChIKey
JEBCIIWSPIDHMO-UHFFFAOYSA-N
Compound name
1-(dibutylamino)-3-propan-2-ylsulfanylpropan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

261.21265 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.21993 169.1
[M+Na]+ 284.20187 171.1
[M-H]- 260.20537 167.9
[M+NH4]+ 279.24647 186.0
[M+K]+ 300.17581 169.5
[M+H-H2O]+ 244.20991 162.3
[M+HCOO]- 306.21085 182.7
[M+CH3COO]- 320.22650 204.3
[M+Na-2H]- 282.18732 165.3
[M]+ 261.21210 174.0
[M]- 261.21320 174.0
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.