CID 3056528

73790-80-4

Structural Information

Molecular Formula
C16H26N2S
SMILES
CN(CCCN1CCCCC1)C2=CC=CC=C2SC
InChI
InChI=1S/C16H26N2S/c1-17(15-9-4-5-10-16(15)19-2)11-8-14-18-12-6-3-7-13-18/h4-5,9-10H,3,6-8,11-14H2,1-2H3
InChIKey
XSTJZSWXHWOVAA-UHFFFAOYSA-N
Compound name
N-methyl-2-methylsulfanyl-N-(3-piperidin-1-ylpropyl)aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

278.18167 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.188946 166.1
[M+Na]+ 301.170888 169.4
[M-H]- 277.174394 171.2
[M+NH4]+ 296.215493 181.5
[M+K]+ 317.144828 165.8
[M+H-H2O]+ 261.178930 157.2
[M+HCOO]- 323.179871 180.6
[M+CH3COO]- 337.195521 204.7
[M+Na-2H]- 299.156336 166.4
[M]+ 278.18112142 165.3
[M]- 278.18221858 165.3
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.