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
1
Annotation Hits

0
References

46
Patents

267.18344 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.19072 163.8
[M+Na]+ 290.17266 168.7
[M-H]- 266.17616 168.3
[M+NH4]+ 285.21726 182.7
[M+K]+ 306.14660 166.9
[M+H-H2O]+ 250.18070 157.5
[M+HCOO]- 312.18164 180.1
[M+CH3COO]- 326.19729 197.1
[M+Na-2H]- 288.15811 162.1
[M]+ 267.18289 161.1
[M]- 267.18399 161.1
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.