CID 96779

54306-13-7

Structural Information

Molecular Formula
C14H15NS
SMILES
CC1=CC=C(C=C1)SCC2=CC=C(C=C2)N
InChI
InChI=1S/C14H15NS/c1-11-2-8-14(9-3-11)16-10-12-4-6-13(15)7-5-12/h2-9H,10,15H2,1H3
InChIKey
SDGPGFLEUFXPCV-UHFFFAOYSA-N
Compound name
4-[(4-methylphenyl)sulfanylmethyl]aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

229.09251 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.099786 149.5
[M+Na]+ 252.081728 157.7
[M-H]- 228.085234 156.1
[M+NH4]+ 247.126333 167.9
[M+K]+ 268.055668 152.2
[M+H-H2O]+ 212.089770 142.5
[M+HCOO]- 274.090711 169.2
[M+CH3COO]- 288.106361 162.2
[M+Na-2H]- 250.067176 152.6
[M]+ 229.09196142 149.9
[M]- 229.09305858 149.9
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

No patent data available for this compound.