CID 3080335

Phenol, 3-((2-((diethylamino)methyl)phenyl)thio)-, hydrochloride

Structural Information

Molecular Formula
C17H21NOS
SMILES
CCN(CC)CC1=CC=CC=C1SC2=CC=CC(=C2)O
InChI
InChI=1S/C17H21NOS/c1-3-18(4-2)13-14-8-5-6-11-17(14)20-16-10-7-9-15(19)12-16/h5-12,19H,3-4,13H2,1-2H3
InChIKey
DLMLJCNMNJCVPW-UHFFFAOYSA-N
Compound name
3-[2-(diethylaminomethyl)phenyl]sulfanylphenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

287.1344 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.14168 166.7
[M+Na]+ 310.12362 172.9
[M-H]- 286.12712 173.2
[M+NH4]+ 305.16822 182.7
[M+K]+ 326.09756 168.2
[M+H-H2O]+ 270.13166 158.7
[M+HCOO]- 332.13260 185.1
[M+CH3COO]- 346.14825 204.7
[M+Na-2H]- 308.10907 168.2
[M]+ 287.13385 169.9
[M]- 287.13495 169.9
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

patents stripe