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

539
Patents

266.12665 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.13393 151.0
[M+Na]+ 289.11587 159.8
[M-H]- 265.11937 155.7
[M+NH4]+ 284.16047 159.8
[M+K]+ 305.08981 157.5
[M+H-H2O]+ 249.12391 135.6
[M+HCOO]- 311.12485 157.5
[M+CH3COO]- 325.14050 222.3
[M+Na-2H]- 287.10132 156.1
[M]+ 266.12610 143.4
[M]- 266.12720 143.4
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

patents stripe