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]+ 254.15732 159.0
[M+Na]+ 276.13926 164.4
[M-H]- 252.14276 161.9
[M+NH4]+ 271.18386 176.6
[M+K]+ 292.11320 160.6
[M+H-H2O]+ 236.14730 151.9
[M+HCOO]- 298.14824 177.8
[M+CH3COO]- 312.16389 198.1
[M+Na-2H]- 274.12471 161.1
[M]+ 253.14949 163.9
[M]- 253.15059 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.