CID 3075845

4-((2-(2-(methylamino)propyl)phenyl)thio)phenol hydrochloride

Structural Information

Molecular Formula
C16H19NOS
SMILES
CC(CC1=CC=CC=C1SC2=CC=C(C=C2)O)NC
InChI
InChI=1S/C16H19NOS/c1-12(17-2)11-13-5-3-4-6-16(13)19-15-9-7-14(18)8-10-15/h3-10,12,17-18H,11H2,1-2H3
InChIKey
YNTKLVYGQBWKPR-UHFFFAOYSA-N
Compound name
4-[2-[2-(methylamino)propyl]phenyl]sulfanylphenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

0
Patents

273.11874 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.12602 162.0
[M+Na]+ 296.10796 168.3
[M-H]- 272.11146 167.3
[M+NH4]+ 291.15256 177.9
[M+K]+ 312.08190 162.9
[M+H-H2O]+ 256.11600 154.7
[M+HCOO]- 318.11694 179.3
[M+CH3COO]- 332.13259 199.2
[M+Na-2H]- 294.09341 163.7
[M]+ 273.11819 163.1
[M]- 273.11929 163.1
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.