CID 3042896

Benzyl alcohol, 4-(ethylthio)-alpha-(1-(octylamino)ethyl)-, hydrochloride

Structural Information

Molecular Formula
C19H33NOS
SMILES
CCCCCCCCNC(C)C(C1=CC=C(C=C1)SCC)O
InChI
InChI=1S/C19H33NOS/c1-4-6-7-8-9-10-15-20-16(3)19(21)17-11-13-18(14-12-17)22-5-2/h11-14,16,19-21H,4-10,15H2,1-3H3
InChIKey
USQMAOKKWZXQJG-UHFFFAOYSA-N
Compound name
1-(4-ethylsulfanylphenyl)-2-(octylamino)propan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

323.22827 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.23555 182.3
[M+Na]+ 346.21749 184.4
[M-H]- 322.22099 182.8
[M+NH4]+ 341.26209 196.1
[M+K]+ 362.19143 179.4
[M+H-H2O]+ 306.22553 174.6
[M+HCOO]- 368.22647 195.7
[M+CH3COO]- 382.24212 212.1
[M+Na-2H]- 344.20294 179.1
[M]+ 323.22772 185.8
[M]- 323.22882 185.8
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

patents stripe