CID 211615

23468-09-9

Structural Information

Molecular Formula
C13H21NOS
SMILES
CC1=CC=C(C=C1)OCCCCNCCS
InChI
InChI=1S/C13H21NOS/c1-12-4-6-13(7-5-12)15-10-3-2-8-14-9-11-16/h4-7,14,16H,2-3,8-11H2,1H3
InChIKey
FSPSYNWJFRBIOS-UHFFFAOYSA-N
Compound name
2-[4-(4-methylphenoxy)butylamino]ethanethiol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

239.13438 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.14166 155.4
[M+Na]+ 262.12360 166.6
[M+NH4]+ 257.16820 164.2
[M+K]+ 278.09754 156.7
[M-H]- 238.12710 158.7
[M+Na-2H]- 260.10905 161.4
[M]+ 239.13383 158.4
[M]- 239.13493 158.4
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.