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]+ 254.15732 158.8
[M+Na]+ 276.13926 165.1
[M-H]- 252.14276 162.1
[M+NH4]+ 271.18386 176.8
[M+K]+ 292.11320 161.3
[M+H-H2O]+ 236.14730 151.9
[M+HCOO]- 298.14824 177.6
[M+CH3COO]- 312.16389 199.3
[M+Na-2H]- 274.12471 160.2
[M]+ 253.14949 164.1
[M]- 253.15059 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.