CID 3075843

2-((2-(2-aminopropyl)phenyl)thio)phenol ethanedioate (2:1) (salt)

Structural Information

Molecular Formula
C15H17NOS
SMILES
CC(CC1=CC=CC=C1SC2=CC=C(C=C2)O)N
InChI
InChI=1S/C15H17NOS/c1-11(16)10-12-4-2-3-5-15(12)18-14-8-6-13(17)7-9-14/h2-9,11,17H,10,16H2,1H3
InChIKey
OIKIFYSCQKTWEY-UHFFFAOYSA-N
Compound name
4-[2-(2-aminopropyl)phenyl]sulfanylphenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

259.1031 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.11038 158.2
[M+Na]+ 282.09232 164.8
[M-H]- 258.09582 163.1
[M+NH4]+ 277.13692 174.4
[M+K]+ 298.06626 159.3
[M+H-H2O]+ 242.10036 151.1
[M+HCOO]- 304.10130 175.1
[M+CH3COO]- 318.11695 195.6
[M+Na-2H]- 280.07777 159.3
[M]+ 259.10255 157.9
[M]- 259.10365 157.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.