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]+ 274.126016 162.0
[M+Na]+ 296.107958 168.3
[M-H]- 272.111464 167.3
[M+NH4]+ 291.152563 177.9
[M+K]+ 312.081898 162.9
[M+H-H2O]+ 256.116000 154.7
[M+HCOO]- 318.116941 179.3
[M+CH3COO]- 332.132591 199.2
[M+Na-2H]- 294.093406 163.7
[M]+ 273.11819142 163.1
[M]- 273.11928858 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.