CID 211617

23468-12-4

Structural Information

Molecular Formula
C14H23NOS
SMILES
CC1=C(C(=CC=C1)C)OCCCCNCCS
InChI
InChI=1S/C14H23NOS/c1-12-6-5-7-13(2)14(12)16-10-4-3-8-15-9-11-17/h5-7,15,17H,3-4,8-11H2,1-2H3
InChIKey
BBDFCCPFPGYMEF-UHFFFAOYSA-N
Compound name
2-[4-(2,6-dimethylphenoxy)butylamino]ethanethiol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

253.15004 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.157316 158.8
[M+Na]+ 276.139258 165.1
[M-H]- 252.142764 162.1
[M+NH4]+ 271.183863 176.8
[M+K]+ 292.113198 161.3
[M+H-H2O]+ 236.147300 151.9
[M+HCOO]- 298.148241 177.6
[M+CH3COO]- 312.163891 199.3
[M+Na-2H]- 274.124706 160.2
[M]+ 253.14949142 164.1
[M]- 253.15058858 164.1
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.