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]+ 230.09979 149.5
[M+Na]+ 252.08173 157.7
[M-H]- 228.08523 156.1
[M+NH4]+ 247.12633 167.9
[M+K]+ 268.05567 152.2
[M+H-H2O]+ 212.08977 142.5
[M+HCOO]- 274.09071 169.2
[M+CH3COO]- 288.10636 162.2
[M+Na-2H]- 250.06718 152.6
[M]+ 229.09196 149.9
[M]- 229.09306 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.