CID 3043271

55301-99-0

Structural Information

Molecular Formula
C16H19NS
SMILES
CCNCC1=CC=C(C=C1)SCC2=CC=CC=C2
InChI
InChI=1S/C16H19NS/c1-2-17-12-14-8-10-16(11-9-14)18-13-15-6-4-3-5-7-15/h3-11,17H,2,12-13H2,1H3
InChIKey
WZLYYUVKMOKFPU-UHFFFAOYSA-N
Compound name
N-[(4-benzylsulfanylphenyl)methyl]ethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

257.1238 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.13108 157.8
[M+Na]+ 280.11302 164.2
[M-H]- 256.11652 164.1
[M+NH4]+ 275.15762 175.0
[M+K]+ 296.08696 158.6
[M+H-H2O]+ 240.12106 150.1
[M+HCOO]- 302.12200 177.5
[M+CH3COO]- 316.13765 197.7
[M+Na-2H]- 278.09847 161.6
[M]+ 257.12325 159.5
[M]- 257.12435 159.5
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.