CID 130963

Phenol, 3-((2-((dimethylamino)methyl)phenyl)thio)-, hydrobromide

Structural Information

Molecular Formula
C15H17NOS
SMILES
CN(C)CC1=CC=CC=C1SC2=CC=CC(=C2)O
InChI
InChI=1S/C15H17NOS/c1-16(2)11-12-6-3-4-9-15(12)18-14-8-5-7-13(17)10-14/h3-10,17H,11H2,1-2H3
InChIKey
KKMSQPXDZXJMFX-UHFFFAOYSA-N
Compound name
3-[2-[(dimethylamino)methyl]phenyl]sulfanylphenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

4
Patents

259.1031 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.11038 157.8
[M+Na]+ 282.09232 164.9
[M-H]- 258.09582 164.7
[M+NH4]+ 277.13692 175.0
[M+K]+ 298.06626 160.7
[M+H-H2O]+ 242.10036 150.3
[M+HCOO]- 304.10130 176.8
[M+CH3COO]- 318.11695 198.7
[M+Na-2H]- 280.07777 160.3
[M]+ 259.10255 160.3
[M]- 259.10365 160.3
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

patents stripe