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 175.5
[M+Na]+ 334.18112 179.7
[M-H]- 310.18462 176.0
[M+NH4]+ 329.22572 189.8
[M+K]+ 350.15506 174.4
[M+H-H2O]+ 294.18916 168.0
[M+HCOO]- 356.19010 191.3
[M+CH3COO]- 370.20575 207.1
[M+Na-2H]- 332.16657 174.0
[M]+ 311.19135 180.3
[M]- 311.19245 180.3
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.