CID 3060329

Niosh/tm3530000

Structural Information

Molecular Formula
C20H30N2OS
SMILES
CC1(CC(CCS1)N(C2=CC=CC=C2)C(=O)CN3CCCCC3)C
InChI
InChI=1S/C20H30N2OS/c1-20(2)15-18(11-14-24-20)22(17-9-5-3-6-10-17)19(23)16-21-12-7-4-8-13-21/h3,5-6,9-10,18H,4,7-8,11-16H2,1-2H3
InChIKey
XUXAGPGQEDVMPH-UHFFFAOYSA-N
Compound name
N-(2,2-dimethylthian-4-yl)-N-phenyl-2-piperidin-1-ylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

346.2079 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.21518 183.7
[M+Na]+ 369.19712 184.2
[M-H]- 345.20062 190.6
[M+NH4]+ 364.24172 197.2
[M+K]+ 385.17106 180.9
[M+H-H2O]+ 329.20516 174.0
[M+HCOO]- 391.20610 193.4
[M+CH3COO]- 405.22175 214.5
[M+Na-2H]- 367.18257 182.0
[M]+ 346.20735 177.8
[M]- 346.20845 177.8
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.