CID 76465

3058-04-6

Structural Information

Molecular Formula

C₁₃H₁₈N₂O₄

SMILES

C1C2(COC(O1)CCC#N)COC(OC2)CCC#N

InChI

InChI=1S/C13H18N2O4/c14-5-1-3-11-16-7-13(8-17-11)9-18-12(19-10-13)4-2-6-15/h11-12H,1-4,7-10H2

InChIKey

BNAMIPLIODPZLE-UHFFFAOYSA-N

Compound name

3-[3-(2-cyanoethyl)-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]propanenitrile

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 283
Patents: 266.12665 Da
Monoisotopic Mass: -0.3
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]+	267.133926	151.0
[M+Na]+	289.115868	159.8
[M-H]-	265.119374	155.7
[M+NH4]+	284.160473	159.8
[M+K]+	305.089808	157.5
[M+H-H2O]+	249.123910	135.6
[M+HCOO]-	311.124851	157.5
[M+CH3COO]-	325.140501	222.3
[M+Na-2H]-	287.101316	156.1
[M]+	266.12610142	143.4
[M]-	266.12719858	143.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe