CID 43530110

1258641-46-1

Structural Information

Molecular Formula
C15H16ClNOS
SMILES
C1=CC(=CC=C1CN)OCCSC2=CC=C(C=C2)Cl
InChI
InChI=1S/C15H16ClNOS/c16-13-3-7-15(8-4-13)19-10-9-18-14-5-1-12(11-17)2-6-14/h1-8H,9-11,17H2
InChIKey
MDMWKZRRRKYPPV-UHFFFAOYSA-N
Compound name
[4-[2-(4-chlorophenyl)sulfanylethoxy]phenyl]methanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

293.06412 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.07140 163.9
[M+Na]+ 316.05334 172.0
[M-H]- 292.05684 170.1
[M+NH4]+ 311.09794 180.4
[M+K]+ 332.02728 165.3
[M+H-H2O]+ 276.06138 157.2
[M+HCOO]- 338.06232 178.9
[M+CH3COO]- 352.07797 200.9
[M+Na-2H]- 314.03879 166.1
[M]+ 293.06357 168.1
[M]- 293.06467 168.1
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

No patent data available for this compound.