CID 201333

Ethanol, 2-((5-amino-4-(octyloxy)benzyl)thio)-

Structural Information

Molecular Formula
C17H29NO2S
SMILES
CCCCCCCCOC1=C(C=C(C=C1)N)CSCCO
InChI
InChI=1S/C17H29NO2S/c1-2-3-4-5-6-7-11-20-17-9-8-16(18)13-15(17)14-21-12-10-19/h8-9,13,19H,2-7,10-12,14,18H2,1H3
InChIKey
ORCHBLUZBVZPOF-UHFFFAOYSA-N
Compound name
2-[(5-amino-2-octoxyphenyl)methylsulfanyl]ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

311.1919 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.19918 176.3
[M+Na]+ 334.18112 185.6
[M+NH4]+ 329.22572 183.2
[M+K]+ 350.15506 176.0
[M-H]- 310.18462 178.1
[M+Na-2H]- 332.16657 179.5
[M]+ 311.19135 178.4
[M]- 311.19245 178.4
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.