CID 217545

38920-71-7

Structural Information

Molecular Formula
C15H25NOS
SMILES
CC(C)C1=CC=CC=C1OCCCCNCCS
InChI
InChI=1S/C15H25NOS/c1-13(2)14-7-3-4-8-15(14)17-11-6-5-9-16-10-12-18/h3-4,7-8,13,16,18H,5-6,9-12H2,1-2H3
InChIKey
QAIHTFVZFJESSF-UHFFFAOYSA-N
Compound name
2-[4-(2-propan-2-ylphenoxy)butylamino]ethanethiol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

267.16568 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.17296 164.3
[M+Na]+ 290.15490 168.9
[M-H]- 266.15840 167.1
[M+NH4]+ 285.19950 181.2
[M+K]+ 306.12884 165.3
[M+H-H2O]+ 250.16294 157.0
[M+HCOO]- 312.16388 181.7
[M+CH3COO]- 326.17953 201.9
[M+Na-2H]- 288.14035 164.7
[M]+ 267.16513 168.9
[M]- 267.16623 168.9
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.