CID 3047851

Piraxelate

Structural Information

Molecular Formula

C₁₅H₂₅NO₃

SMILES

CC1CC(CC(C1)(C)C)OC(=O)CN2CCCC2=O

InChI

InChI=1S/C15H25NO3/c1-11-7-12(9-15(2,3)8-11)19-14(18)10-16-6-4-5-13(16)17/h11-12H,4-10H2,1-3H3

InChIKey

HDCLAZJBXICSPD-UHFFFAOYSA-N

Compound name

(3,3,5-trimethylcyclohexyl) 2-(2-oxopyrrolidin-1-yl)acetate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 46
Patents: 267.18344 Da
Monoisotopic Mass: 2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	268.190716	163.8
[M+Na]+	290.172658	168.7
[M-H]-	266.176164	168.3
[M+NH4]+	285.217263	182.7
[M+K]+	306.146598	166.9
[M+H-H2O]+	250.180700	157.5
[M+HCOO]-	312.181641	180.1
[M+CH3COO]-	326.197291	197.1
[M+Na-2H]-	288.158106	162.1
[M]+	267.18289142	161.1
[M]-	267.18398858	161.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe