CID 118804715

151585-45-4

Structural Information

Molecular Formula
C11H14N2O4
SMILES
COC(=O)CCCC(CC(=O)OC)(C#N)C#N
InChI
InChI=1S/C11H14N2O4/c1-16-9(14)4-3-5-11(7-12,8-13)6-10(15)17-2/h3-6H2,1-2H3
InChIKey
BHGSJZUBQJXCMH-UHFFFAOYSA-N
Compound name
dimethyl 3,3-dicyanoheptanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

238.09535 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.10263 172.5
[M+Na]+ 261.08457 178.0
[M+NH4]+ 256.12917 171.1
[M+K]+ 277.05851 169.9
[M-H]- 237.08807 159.5
[M+Na-2H]- 259.07002 168.7
[M]+ 238.09480 168.1
[M]- 238.09590 168.1
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.