CID 217539

38920-67-1

Structural Information

Molecular Formula
C14H23NOS
SMILES
CC1=CC=CC=C1OCCCCCNCCS
InChI
InChI=1S/C14H23NOS/c1-13-7-3-4-8-14(13)16-11-6-2-5-9-15-10-12-17/h3-4,7-8,15,17H,2,5-6,9-12H2,1H3
InChIKey
ANQONGLEMJFPIQ-UHFFFAOYSA-N
Compound name
2-[5-(2-methylphenoxy)pentylamino]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 159.0
[M+Na]+ 276.139258 164.4
[M-H]- 252.142764 161.9
[M+NH4]+ 271.183863 176.6
[M+K]+ 292.113198 160.6
[M+H-H2O]+ 236.147300 151.9
[M+HCOO]- 298.148241 177.8
[M+CH3COO]- 312.163891 198.1
[M+Na-2H]- 274.124706 161.1
[M]+ 253.14949142 163.9
[M]- 253.15058858 163.9
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.