CID 6067

Penthienate

Structural Information

Molecular Formula
C18H30NO3S
SMILES
CC[N+](C)(CC)CCOC(=O)C(C1CCCC1)(C2=CC=CS2)O
InChI
InChI=1S/C18H30NO3S/c1-4-19(3,5-2)12-13-22-17(20)18(21,15-9-6-7-10-15)16-11-8-14-23-16/h8,11,14-15,21H,4-7,9-10,12-13H2,1-3H3/q+1
InChIKey
NEMLPWNINZELKP-UHFFFAOYSA-N
Compound name
2-(2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetyl)oxyethyl-diethyl-methylazanium
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

6
References

819
Patents

340.19464 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.20192 179.7
[M+Na]+ 363.18386 186.8
[M+NH4]+ 358.22846 187.5
[M+K]+ 379.15780 184.8
[M-H]- 339.18736 182.4
[M+Na-2H]- 361.16931 183.6
[M]+ 340.19409 182.1
[M]- 340.19519 182.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe